1-[(4-fluorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea

C16H25FN2O — CID 108867688

IUPAC1-[(4-fluorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCC(C)(C)CC(C)(C)NC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C16H25FN2O/c1-15(2,3)11-16(4,5)19-14(20)18-10-12-6-8-13(17)9-7-12/h6-9H,10-11H2,1-5H3,(H2,18,19,20)
InChIKeyFQAWDJUULZJGTA-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.84
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea

1-[(4-fluorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea (PubChem CID 108867688) has the molecular formula C16H25FN2O and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea
PubChem CID108867688
Molecular FormulaC16H25FN2O
Molecular Weight280.39 g/mol
Exact Mass280.20
IUPAC Name1-[(4-fluorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCC(C)(C)CC(C)(C)NC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C16H25FN2O/c1-15(2,3)11-16(4,5)19-14(20)18-10-12-6-8-13(17)9-7-12/h6-9H,10-11H2,1-5H3,(H2,18,19,20)
InChIKeyFQAWDJUULZJGTA-UHFFFAOYSA-N
XLogP3.84
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-tert-butyl-3-[(4-fluorophenyl)methyl]urea
CID 59397344
2-[(4-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
CID 16788213
1-[(4-fluorophenyl)methyl]-3-(1-hydroxy-4,4-dimethylpentan-3-yl)urea
CID 47815623
1-N'-tert-butyl-1-N-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975813
1-[2-(4-bromophenyl)ethyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 108902376
1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(4-fluorophenyl)methyl]urea
CID 47087356
3-methyl-3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid
CID 64702591
1-tert-butyl-3-[[4-(hydroxymethyl)phenyl]methyl]urea
CID 108896929
1-[(4-fluorophenyl)methyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]urea
CID 121086013
(2R)-N-[(4-fluorophenyl)methyl]-2-methylbutanamide
CID 94606450
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-fluorophenyl)methyl]urea
CID 38949085
1-[(4-fluorophenyl)methyl]-3-pentylurea
CID 38154712

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea (CID 108867688) is 1-[(4-fluorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea is CC(C)(C)CC(C)(C)NC(=O)NCc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The InChIKey is FQAWDJUULZJGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O/c1-15(2,3)11-16(4,5)19-14(20)18-10-12-6-8-13(17)9-7-12/h6-9H,10-11H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
1-[(4-fluorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea has a molecular weight of 280.39 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea is sourced from PubChem (CID 108867688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).