1-(2-chloro-4,5-difluorophenyl)-3-[3-(trifluoromethyl)phenyl]urea

C14H8ClF5N2O — CID 596073

IUPAC1-(2-chloro-4,5-difluorophenyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(F)c(F)cc1Cl
InChIInChI=1S/C14H8ClF5N2O/c15-9-5-10(16)11(17)6-12(9)22-13(23)21-8-3-1-2-7(4-8)14(18,19)20/h1-6H,(H2,21,22,23)
InChIKeyVCQDWJAQQQYJAT-UHFFFAOYSA-N
MW350.67 g/mol
LogP5.28
Rot. Bonds2

About 1-(2-chloro-4,5-difluorophenyl)-3-[3-(trifluoromethyl)phenyl]urea

1-(2-chloro-4,5-difluorophenyl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 596073) has the molecular formula C14H8ClF5N2O and a molecular weight of 350.67 g/mol. Its IUPAC name is 1-(2-chloro-4,5-difluorophenyl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-chloro-4,5-difluorophenyl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID596073
Molecular FormulaC14H8ClF5N2O
Molecular Weight350.67 g/mol
Exact Mass350.02
IUPAC Name1-(2-chloro-4,5-difluorophenyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(F)c(F)cc1Cl
InChIInChI=1S/C14H8ClF5N2O/c15-9-5-10(16)11(17)6-12(9)22-13(23)21-8-3-1-2-7(4-8)14(18,19)20/h1-6H,(H2,21,22,23)
InChIKeyVCQDWJAQQQYJAT-UHFFFAOYSA-N
XLogP5.28
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.67
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

Halocarban
CID 9719
Flucofuron
CID 67788
1-Phenyl-3-(3-(trifluoromethyl)phenyl)urea
CID 265996
1,3-Bis(2-chlorophenyl)urea
CID 236222
N-(4-Chlorobenzyl)-N'-phenylurea
CID 4150009
1-(3-Chlorophenyl)-3-(3-fluorophenyl)urea
CID 266468
1-Benzyl-3-(2,5-dichlorophenyl)urea
CID 234245
1-(3,5-Dichloro-phenyl)-3-(3-trifluoromethyl-phenyl)-urea
CID 4163404
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 4532427
N,N'-Di-(m-trifluoromethylphenyl)urea
CID 136250
1-(3-Chlorophenyl)-3-(4-fluorophenyl)urea
CID 266477
1-(2-Chlorophenyl)-3-(P-tolyl)urea
CID 295010

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,5-difluorophenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(2-chloro-4,5-difluorophenyl)-3-[3-(trifluoromethyl)phenyl]urea (CID 596073) is 1-(2-chloro-4,5-difluorophenyl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(2-chloro-4,5-difluorophenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(2-chloro-4,5-difluorophenyl)-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(F)c(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4,5-difluorophenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is VCQDWJAQQQYJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF5N2O/c15-9-5-10(16)11(17)6-12(9)22-13(23)21-8-3-1-2-7(4-8)14(18,19)20/h1-6H,(H2,21,22,23).
What are the key properties of 1-(2-chloro-4,5-difluorophenyl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(2-chloro-4,5-difluorophenyl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 350.67 g/mol, XLogP of 5.28, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,5-difluorophenyl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 596073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).