1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2R)-1-methoxypropan-2-yl]urea

C13H14F3N3O2 — CID 96518172

IUPAC1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2R)-1-methoxypropan-2-yl]urea
SMILESCOC[C@@H](C)NC(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C13H14F3N3O2/c1-8(7-21-2)18-12(20)19-10-4-3-9(6-17)11(5-10)13(14,15)16/h3-5,8H,7H2,1-2H3,(H2,18,19,20)/t8-/m1/s1
InChIKeyLLFWBIXKMGZACB-MRVPVSSYSA-N
MW301.27 g/mol
LogP2.73
Rot. Bonds4

About 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2R)-1-methoxypropan-2-yl]urea

1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2R)-1-methoxypropan-2-yl]urea (PubChem CID 96518172) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2R)-1-methoxypropan-2-yl]urea.

Molecular Properties

Compound Name1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2R)-1-methoxypropan-2-yl]urea
PubChem CID96518172
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2R)-1-methoxypropan-2-yl]urea
SMILESCOC[C@@H](C)NC(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C13H14F3N3O2/c1-8(7-21-2)18-12(20)19-10-4-3-9(6-17)11(5-10)13(14,15)16/h3-5,8H,7H2,1-2H3,(H2,18,19,20)/t8-/m1/s1
InChIKeyLLFWBIXKMGZACB-MRVPVSSYSA-N
XLogP2.73
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-cyano-3-(trifluoromethyl)anilino]-3-methoxypropanoic acid
CID 81078330
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxy-3-methylbutyl)urea
CID 154749442
1-[4-cyano-3-(fluoromethyl)phenyl]-3-[4-cyano-3-(trifluoromethyl)phenyl]urea
CID 121259698
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 65483769
(3S)-5-[4-cyano-3-(trifluoromethyl)anilino]-3-methyl-5-oxopentanoic acid
CID 129392471
(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 90327805
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111475550
4-[[(2S)-butan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 69236124
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
methyl (2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxypropanoate
CID 66980889

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2R)-1-methoxypropan-2-yl]urea?
The IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2R)-1-methoxypropan-2-yl]urea (CID 96518172) is 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2R)-1-methoxypropan-2-yl]urea.
What is the SMILES notation for 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2R)-1-methoxypropan-2-yl]urea?
The canonical SMILES for 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2R)-1-methoxypropan-2-yl]urea is COC[C@@H](C)NC(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2R)-1-methoxypropan-2-yl]urea?
The InChIKey is LLFWBIXKMGZACB-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c1-8(7-21-2)18-12(20)19-10-4-3-9(6-17)11(5-10)13(14,15)16/h3-5,8H,7H2,1-2H3,(H2,18,19,20)/t8-/m1/s1.
What are the key properties of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2R)-1-methoxypropan-2-yl]urea?
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2R)-1-methoxypropan-2-yl]urea has a molecular weight of 301.27 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2R)-1-methoxypropan-2-yl]urea is sourced from PubChem (CID 96518172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).