1-[2-bromo-4-(trifluoromethyl)phenyl]-1-butylurea

C12H14BrF3N2O — CID 102405498

IUPAC1-[2-bromo-4-(trifluoromethyl)phenyl]-1-butylurea
SMILESCCCCN(C(N)=O)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C12H14BrF3N2O/c1-2-3-6-18(11(17)19)10-5-4-8(7-9(10)13)12(14,15)16/h4-5,7H,2-3,6H2,1H3,(H2,17,19)
InChIKeyQZYCJRFHOGWOGI-UHFFFAOYSA-N
MW339.16 g/mol
LogP4.15
Rot. Bonds4

About 1-[2-bromo-4-(trifluoromethyl)phenyl]-1-butylurea

1-[2-bromo-4-(trifluoromethyl)phenyl]-1-butylurea (PubChem CID 102405498) has the molecular formula C12H14BrF3N2O and a molecular weight of 339.16 g/mol. Its IUPAC name is 1-[2-bromo-4-(trifluoromethyl)phenyl]-1-butylurea.

Molecular Properties

Compound Name1-[2-bromo-4-(trifluoromethyl)phenyl]-1-butylurea
PubChem CID102405498
Molecular FormulaC12H14BrF3N2O
Molecular Weight339.16 g/mol
Exact Mass338.02
IUPAC Name1-[2-bromo-4-(trifluoromethyl)phenyl]-1-butylurea
SMILESCCCCN(C(N)=O)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C12H14BrF3N2O/c1-2-3-6-18(11(17)19)10-5-4-8(7-9(10)13)12(14,15)16/h4-5,7H,2-3,6H2,1H3,(H2,17,19)
InChIKeyQZYCJRFHOGWOGI-UHFFFAOYSA-N
XLogP4.15
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[2-bromo-N-propan-2-yl-4-(trifluoromethyl)anilino]ethanol
CID 113326013
3-[2-bromo-N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanethioamide
CID 115511350
ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
N'-hydroxy-2-[methyl(pentyl)amino]-5-(trifluoromethyl)benzenecarboximidamide
CID 43294939
2-bromo-N-(2-chloroethyl)-N-propan-2-yl-4-(trifluoromethyl)aniline
CID 113326048
1-butyl-1-(4-ethylphenyl)urea
CID 45095409
N'-[2-bromo-4-(trifluoromethyl)phenyl]-N'-cyclobutylethane-1,2-diamine
CID 102874661
2-[2-bromo-4-(trifluoromethyl)phenyl]pentanoic acid
CID 113428070
2-[(R)-propylsulfinyl]-4-(trifluoromethyl)benzamide
CID 177255254
N,N-didecyl-4-(trifluoromethyl)benzamide
CID 532962
ethyl 3-[2-bromo-4-(trifluoromethyl)anilino]propanoate
CID 113325973
1-O-[[2-bromo-4-(trifluoromethyl)phenyl]methyl] 3-O-ethyl 2-ethylpropanedioate
CID 174523843

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(trifluoromethyl)phenyl]-1-butylurea?
The IUPAC name of 1-[2-bromo-4-(trifluoromethyl)phenyl]-1-butylurea (CID 102405498) is 1-[2-bromo-4-(trifluoromethyl)phenyl]-1-butylurea.
What is the SMILES notation for 1-[2-bromo-4-(trifluoromethyl)phenyl]-1-butylurea?
The canonical SMILES for 1-[2-bromo-4-(trifluoromethyl)phenyl]-1-butylurea is CCCCN(C(N)=O)c1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 1-[2-bromo-4-(trifluoromethyl)phenyl]-1-butylurea?
The InChIKey is QZYCJRFHOGWOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N2O/c1-2-3-6-18(11(17)19)10-5-4-8(7-9(10)13)12(14,15)16/h4-5,7H,2-3,6H2,1H3,(H2,17,19).
What are the key properties of 1-[2-bromo-4-(trifluoromethyl)phenyl]-1-butylurea?
1-[2-bromo-4-(trifluoromethyl)phenyl]-1-butylurea has a molecular weight of 339.16 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(trifluoromethyl)phenyl]-1-butylurea is sourced from PubChem (CID 102405498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).