1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxy-3-methylbutyl)urea

C14H16F3N3O2 — CID 154749442

IUPAC1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxy-3-methylbutyl)urea
SMILESCC(C)C(O)CNC(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H16F3N3O2/c1-8(2)12(21)7-19-13(22)20-10-4-3-9(6-18)11(5-10)14(15,16)17/h3-5,8,12,21H,7H2,1-2H3,(H2,19,20,22)
InChIKeySSTVLWBMANIMPQ-UHFFFAOYSA-N
MW315.30 g/mol
LogP2.72
Rot. Bonds4

About 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxy-3-methylbutyl)urea

1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxy-3-methylbutyl)urea (PubChem CID 154749442) has the molecular formula C14H16F3N3O2 and a molecular weight of 315.30 g/mol. Its IUPAC name is 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxy-3-methylbutyl)urea.

Molecular Properties

Compound Name1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxy-3-methylbutyl)urea
PubChem CID154749442
Molecular FormulaC14H16F3N3O2
Molecular Weight315.30 g/mol
Exact Mass315.12
IUPAC Name1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxy-3-methylbutyl)urea
SMILESCC(C)C(O)CNC(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H16F3N3O2/c1-8(2)12(21)7-19-13(22)20-10-4-3-9(6-18)11(5-10)14(15,16)17/h3-5,8,12,21H,7H2,1-2H3,(H2,19,20,22)
InChIKeySSTVLWBMANIMPQ-UHFFFAOYSA-N
XLogP2.72
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111475550
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2R)-1-methoxypropan-2-yl]urea
CID 96518172
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 65483769
(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 90327805
1-[4-cyano-3-(fluoromethyl)phenyl]-3-[4-cyano-3-(trifluoromethyl)phenyl]urea
CID 121259698
1-(2-hydroxy-3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 115645016
(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
(3S)-5-[4-cyano-3-(trifluoromethyl)anilino]-3-methyl-5-oxopentanoic acid
CID 129392471
2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide
CID 65483963
3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 65484763
5-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 82014244

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxy-3-methylbutyl)urea?
The IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxy-3-methylbutyl)urea (CID 154749442) is 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxy-3-methylbutyl)urea.
What is the SMILES notation for 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxy-3-methylbutyl)urea?
The canonical SMILES for 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxy-3-methylbutyl)urea is CC(C)C(O)CNC(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxy-3-methylbutyl)urea?
The InChIKey is SSTVLWBMANIMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2/c1-8(2)12(21)7-19-13(22)20-10-4-3-9(6-18)11(5-10)14(15,16)17/h3-5,8,12,21H,7H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxy-3-methylbutyl)urea?
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxy-3-methylbutyl)urea has a molecular weight of 315.30 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxy-3-methylbutyl)urea is sourced from PubChem (CID 154749442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).