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

C13H14F4N2O — CID 119070514

IUPAC1-cyclobutyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCc1cc(C(F)(F)F)ccc1F)NC1CCC1
InChIInChI=1S/C13H14F4N2O/c14-11-5-4-9(13(15,16)17)6-8(11)7-18-12(20)19-10-2-1-3-10/h4-6,10H,1-3,7H2,(H2,18,19,20)
InChIKeyCOIVPZABFHJDJK-UHFFFAOYSA-N
MW290.26 g/mol
LogP3.20
Rot. Bonds3

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

1-cyclobutyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 119070514) has the molecular formula C13H14F4N2O and a molecular weight of 290.26 g/mol. Its IUPAC name is 1-cyclobutyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-cyclobutyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea
PubChem CID119070514
Molecular FormulaC13H14F4N2O
Molecular Weight290.26 g/mol
Exact Mass290.10
IUPAC Name1-cyclobutyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCc1cc(C(F)(F)F)ccc1F)NC1CCC1
InChIInChI=1S/C13H14F4N2O/c14-11-5-4-9(13(15,16)17)6-8(11)7-18-12(20)19-10-2-1-3-10/h4-6,10H,1-3,7H2,(H2,18,19,20)
InChIKeyCOIVPZABFHJDJK-UHFFFAOYSA-N
XLogP3.20
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(5-bromo-2-fluorophenyl)methyl]-3-cyclopropylurea
CID 47176805
1-butyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea
CID 3468600
4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509624
1-(2,3-dimethylphenyl)-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea
CID 5010709
N-cyclobutyl-2-(2-fluoro-5-hydroxyphenyl)acetamide
CID 166638927
1-[(4-cyano-2-fluorophenyl)methyl]-3-cyclohexylurea
CID 63359347
N-fluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]methanamine
CID 143092544
1-[(2-bromophenyl)methyl]-3-cyclobutylurea
CID 115618018
1-[(2-fluorophenyl)methyl]-3-piperidin-4-ylurea
CID 117235479
1-cyclopentyl-3-[(5-fluoro-2-methoxyphenyl)methyl]urea
CID 110774857
methyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoylamino]benzoate
CID 3591060
1-cyclopentyl-3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea
CID 87757127

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-cyclobutyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea (CID 119070514) is 1-cyclobutyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-cyclobutyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-cyclobutyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea is O=C(NCc1cc(C(F)(F)F)ccc1F)NC1CCC1.
What is the InChIKey of 1-cyclobutyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is COIVPZABFHJDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4N2O/c14-11-5-4-9(13(15,16)17)6-8(11)7-18-12(20)19-10-2-1-3-10/h4-6,10H,1-3,7H2,(H2,18,19,20).
What are the key properties of 1-cyclobutyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea?
1-cyclobutyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 290.26 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 119070514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).