1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea

C13H14F3N3O — CID 63224865

IUPAC1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC(CC#N)N(C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3N3O/c1-9(7-8-17)19(2)12(20)18-11-5-3-10(4-6-11)13(14,15)16/h3-6,9H,7H2,1-2H3,(H,18,20)
InChIKeyIAYZCTWKOUUXIS-UHFFFAOYSA-N
MW285.27 g/mol
LogP3.47
Rot. Bonds3

About 1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea

1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 63224865) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID63224865
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC(CC#N)N(C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3N3O/c1-9(7-8-17)19(2)12(20)18-11-5-3-10(4-6-11)13(14,15)16/h3-6,9H,7H2,1-2H3,(H,18,20)
InChIKeyIAYZCTWKOUUXIS-UHFFFAOYSA-N
XLogP3.47
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-cyanopropan-2-yl)-1-methyl-3-phenylurea
CID 63225008
1-(1-cyanopropan-2-yl)-1-methyl-3-(4-nitrophenyl)urea
CID 55174543
3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 63228357
1-(2-hydroxypropyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 62333331
4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-methylbenzoic acid
CID 63228672
1-ethyl-1-(2-hydroxypropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 51102226
1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea
CID 86797514
N'-(1-cyanopropan-2-yl)-N'-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]oxamide
CID 119044033
1-(1-aminopentan-3-yl)-1-methyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]urea
CID 142124738
2-[3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]acetic acid
CID 65349900
1-(cyanomethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 61314990
2-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetic acid
CID 43318418

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea (CID 63224865) is 1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea is CC(CC#N)N(C)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is IAYZCTWKOUUXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-9(7-8-17)19(2)12(20)18-11-5-3-10(4-6-11)13(14,15)16/h3-6,9H,7H2,1-2H3,(H,18,20).
What are the key properties of 1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea?
1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 285.27 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 63224865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).