CAS 871700-18-4

1 2D Structure

CAS 871700-18-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-cyclopropyl-3-(2-fluoro-4-iodophenyl)urea

2.1.2 InChI

InChI=1S/C10H10FIN2O/c11-8-5-6(12)1-4-9(8)14-10(15)13-7-2-3-7/h1,4-5,7H,2-3H2,(H2,13,14,15)

2.1.3 InChI Key

GAJDOJAFIZOJMS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CC1NC(=O)NC2=C(C=C(C=C2)I)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 871700-18-4

2. N-cyclopropyl-n'-(2-fluoro-4-iodophenyl)urea

3. Schembl1418851

4. Dtxsid20732730

5. Bcp15335

6. Cs-m0419

7. Wjb70018

8. Zinc91302212

9. Cs-13334

10. C11192

11. A916795

12. A1-12526

2.3 Create Date

2012-08-20

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₀FIN₂O
Molecular Weight	320.10 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	319.98219 g/mol
Monoisotopic Mass	319.98219 g/mol
Topological Polar Surface Area	41.1 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	248
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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