1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-pentan-3-ylurea

C14H18F4N2O — CID 78880942

IUPAC1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-pentan-3-ylurea
SMILESCCC(CC)NC(=O)NCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C14H18F4N2O/c1-3-11(4-2)20-13(21)19-8-9-5-6-10(15)7-12(9)14(16,17)18/h5-7,11H,3-4,8H2,1-2H3,(H2,19,20,21)
InChIKeyGYMDXDUGEDYAGL-UHFFFAOYSA-N
MW306.30 g/mol
LogP3.83
Rot. Bonds5

About 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-pentan-3-ylurea

1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-pentan-3-ylurea (PubChem CID 78880942) has the molecular formula C14H18F4N2O and a molecular weight of 306.30 g/mol. Its IUPAC name is 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-pentan-3-ylurea.

Molecular Properties

Compound Name1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-pentan-3-ylurea
PubChem CID78880942
Molecular FormulaC14H18F4N2O
Molecular Weight306.30 g/mol
Exact Mass306.14
IUPAC Name1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-pentan-3-ylurea
SMILESCCC(CC)NC(=O)NCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C14H18F4N2O/c1-3-11(4-2)20-13(21)19-8-9-5-6-10(15)7-12(9)14(16,17)18/h5-7,11H,3-4,8H2,1-2H3,(H2,19,20,21)
InChIKeyGYMDXDUGEDYAGL-UHFFFAOYSA-N
XLogP3.83
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-pentan-3-ylurea with MolForge

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Related Compounds

N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119706350
2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 166185352
(Z)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylpent-2-enamide
CID 60557602
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,4-dimethylpent-2-enamide
CID 72689731
4-ethoxy-N-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55705631
1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-2-one
CID 117115013
2-(2,6-dimethylphenoxy)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide
CID 55705908
N-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-N-methylpropanamide
CID 103107033
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(4-methylphenyl)propanamide
CID 46485625
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-hydroxy-5-methylbenzamide
CID 46474447
(2S,3S)-2-[(2,4-difluorophenyl)methylcarbamoylamino]-3-methylpentanoic acid
CID 62227396
1-(2,5-difluorophenyl)-3-pentan-3-ylurea
CID 47132779

Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-pentan-3-ylurea?
The IUPAC name of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-pentan-3-ylurea (CID 78880942) is 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-pentan-3-ylurea.
What is the SMILES notation for 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-pentan-3-ylurea?
The canonical SMILES for 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-pentan-3-ylurea is CCC(CC)NC(=O)NCc1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-pentan-3-ylurea?
The InChIKey is GYMDXDUGEDYAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F4N2O/c1-3-11(4-2)20-13(21)19-8-9-5-6-10(15)7-12(9)14(16,17)18/h5-7,11H,3-4,8H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-pentan-3-ylurea?
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-pentan-3-ylurea has a molecular weight of 306.30 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-pentan-3-ylurea is sourced from PubChem (CID 78880942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).