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

C14H18F4N2O — CID 3790964

IUPAC1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-pentylurea
SMILESCCCCCNC(=O)NCc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C14H18F4N2O/c1-2-3-4-7-19-13(21)20-9-10-5-6-11(8-12(10)15)14(16,17)18/h5-6,8H,2-4,7,9H2,1H3,(H2,19,20,21)
InChIKeyYWTWNCASICVGLR-UHFFFAOYSA-N
MW306.30 g/mol
LogP3.83
Rot. Bonds6

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

1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-pentylurea (PubChem CID 3790964) has the molecular formula C14H18F4N2O and a molecular weight of 306.30 g/mol. Its IUPAC name is 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-pentylurea.

Molecular Properties

Compound Name1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-pentylurea
PubChem CID3790964
Molecular FormulaC14H18F4N2O
Molecular Weight306.30 g/mol
Exact Mass306.14
IUPAC Name1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-pentylurea
SMILESCCCCCNC(=O)NCc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C14H18F4N2O/c1-2-3-4-7-19-13(21)20-9-10-5-6-11(8-12(10)15)14(16,17)18/h5-6,8H,2-4,7,9H2,1H3,(H2,19,20,21)
InChIKeyYWTWNCASICVGLR-UHFFFAOYSA-N
XLogP3.83
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea
CID 3468600
1-(3,5-dimethylphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
CID 3687858
1-(2,5-dimethylphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
CID 3687808
1-(2,6-dichloro-4-pyridinyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
CID 3692964
1-(3,5-dimethoxyphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
CID 3704800
1-butyl-3-[2-methyl-5-(trifluoromethyl)phenyl]urea
CID 115670789
ethyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoylamino]benzoate
CID 3733924
1-pentyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 78856359
1-[(4-fluorophenyl)methyl]-3-pentylurea
CID 38154712
N-tetradecyl-2,5-bis(trifluoromethyl)benzamide
CID 91737858
N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 143615163
N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-hydroxyazetidine-1-carboxamide
CID 119072217

Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-pentylurea?
The IUPAC name of 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-pentylurea (CID 3790964) is 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-pentylurea.
What is the SMILES notation for 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-pentylurea?
The canonical SMILES for 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-pentylurea is CCCCCNC(=O)NCc1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-pentylurea?
The InChIKey is YWTWNCASICVGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F4N2O/c1-2-3-4-7-19-13(21)20-9-10-5-6-11(8-12(10)15)14(16,17)18/h5-6,8H,2-4,7,9H2,1H3,(H2,19,20,21).
What are the key properties of 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-pentylurea?
1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-pentylurea has a molecular weight of 306.30 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-pentylurea is sourced from PubChem (CID 3790964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).