1-[4-cyano-3-(fluoromethyl)phenyl]-3-[4-cyano-3-(trifluoromethyl)phenyl]urea

C17H10F4N4O — CID 121259698

IUPAC1-[4-cyano-3-(fluoromethyl)phenyl]-3-[4-cyano-3-(trifluoromethyl)phenyl]urea
SMILESN#Cc1ccc(NC(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1CF
InChIInChI=1S/C17H10F4N4O/c18-7-12-5-13(3-1-10(12)8-22)24-16(26)25-14-4-2-11(9-23)15(6-14)17(19,20)21/h1-6H,7H2,(H2,24,25,26)
InChIKeyMTEWLNUTDFDUIP-UHFFFAOYSA-N
MW362.29 g/mol
LogP4.56
Rot. Bonds3

About 1-[4-cyano-3-(fluoromethyl)phenyl]-3-[4-cyano-3-(trifluoromethyl)phenyl]urea

1-[4-cyano-3-(fluoromethyl)phenyl]-3-[4-cyano-3-(trifluoromethyl)phenyl]urea (PubChem CID 121259698) has the molecular formula C17H10F4N4O and a molecular weight of 362.29 g/mol. Its IUPAC name is 1-[4-cyano-3-(fluoromethyl)phenyl]-3-[4-cyano-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-cyano-3-(fluoromethyl)phenyl]-3-[4-cyano-3-(trifluoromethyl)phenyl]urea
PubChem CID121259698
Molecular FormulaC17H10F4N4O
Molecular Weight362.29 g/mol
Exact Mass362.08
IUPAC Name1-[4-cyano-3-(fluoromethyl)phenyl]-3-[4-cyano-3-(trifluoromethyl)phenyl]urea
SMILESN#Cc1ccc(NC(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1CF
InChIInChI=1S/C17H10F4N4O/c18-7-12-5-13(3-1-10(12)8-22)24-16(26)25-14-4-2-11(9-23)15(6-14)17(19,20)21/h1-6H,7H2,(H2,24,25,26)
InChIKeyMTEWLNUTDFDUIP-UHFFFAOYSA-N
XLogP4.56
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 65484763
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2R)-1-methoxypropan-2-yl]urea
CID 96518172
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxy-3-methylbutyl)urea
CID 154749442
N-[4-cyano-3-(trifluoromethyl)phenyl]-4-hydroxybutanamide
CID 79193474
3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 65483573
(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 130368990
3-chloro-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 69121812
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 65483769
5-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]pentanamide
CID 107910213
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxycyclohexyl)urea
CID 111475536
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide
CID 169069663

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-3-(fluoromethyl)phenyl]-3-[4-cyano-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-cyano-3-(fluoromethyl)phenyl]-3-[4-cyano-3-(trifluoromethyl)phenyl]urea (CID 121259698) is 1-[4-cyano-3-(fluoromethyl)phenyl]-3-[4-cyano-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-cyano-3-(fluoromethyl)phenyl]-3-[4-cyano-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-cyano-3-(fluoromethyl)phenyl]-3-[4-cyano-3-(trifluoromethyl)phenyl]urea is N#Cc1ccc(NC(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1CF.
What is the InChIKey of 1-[4-cyano-3-(fluoromethyl)phenyl]-3-[4-cyano-3-(trifluoromethyl)phenyl]urea?
The InChIKey is MTEWLNUTDFDUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F4N4O/c18-7-12-5-13(3-1-10(12)8-22)24-16(26)25-14-4-2-11(9-23)15(6-14)17(19,20)21/h1-6H,7H2,(H2,24,25,26).
What are the key properties of 1-[4-cyano-3-(fluoromethyl)phenyl]-3-[4-cyano-3-(trifluoromethyl)phenyl]urea?
1-[4-cyano-3-(fluoromethyl)phenyl]-3-[4-cyano-3-(trifluoromethyl)phenyl]urea has a molecular weight of 362.29 g/mol, XLogP of 4.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyano-3-(fluoromethyl)phenyl]-3-[4-cyano-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 121259698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).