1-butyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea

C13H16F4N2O — CID 3468600

IUPAC1-butyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea
SMILESCCCCNC(=O)NCc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C13H16F4N2O/c1-2-3-6-18-12(20)19-8-9-7-10(13(15,16)17)4-5-11(9)14/h4-5,7H,2-3,6,8H2,1H3,(H2,18,19,20)
InChIKeyZJTUQIHPPHLLIM-UHFFFAOYSA-N
MW292.28 g/mol
LogP3.44
Rot. Bonds5

About 1-butyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea

1-butyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 3468600) has the molecular formula C13H16F4N2O and a molecular weight of 292.28 g/mol. Its IUPAC name is 1-butyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-butyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea
PubChem CID3468600
Molecular FormulaC13H16F4N2O
Molecular Weight292.28 g/mol
Exact Mass292.12
IUPAC Name1-butyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea
SMILESCCCCNC(=O)NCc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C13H16F4N2O/c1-2-3-6-18-12(20)19-8-9-7-10(13(15,16)17)4-5-11(9)14/h4-5,7H,2-3,6,8H2,1H3,(H2,18,19,20)
InChIKeyZJTUQIHPPHLLIM-UHFFFAOYSA-N
XLogP3.44
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 53.44
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-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-pentylurea
CID 3790964
1-cyclobutyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea
CID 119070514
1-butyl-3-[2-methyl-5-(trifluoromethyl)phenyl]urea
CID 115670789
1-(2,3-dimethylphenyl)-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea
CID 5010709
1-butyl-3-[(2-hydroxyphenyl)methyl]urea
CID 115598931
methyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoylamino]benzoate
CID 3591060
N-fluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]methanamine
CID 143092544
1-N-butyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109043672
1-(3-ethoxypropyl)-3-[(2-fluorophenyl)methyl]urea
CID 108897476
(2S)-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-3-methylbutanoic acid
CID 120510472
1-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108888189
1-(2,6-dichloro-4-pyridinyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
CID 3692964

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-butyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea (CID 3468600) is 1-butyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-butyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-butyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea is CCCCNC(=O)NCc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 1-butyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is ZJTUQIHPPHLLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F4N2O/c1-2-3-6-18-12(20)19-8-9-7-10(13(15,16)17)4-5-11(9)14/h4-5,7H,2-3,6,8H2,1H3,(H2,18,19,20).
What are the key properties of 1-butyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea?
1-butyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 292.28 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 3468600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).