3-bromo-N-cyclohexyl-5-(trifluoromethoxy)aniline

C13H15BrF3NO — CID 172649953

IUPAC3-bromo-N-cyclohexyl-5-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1cc(Br)cc(NC2CCCCC2)c1
InChIInChI=1S/C13H15BrF3NO/c14-9-6-11(18-10-4-2-1-3-5-10)8-12(7-9)19-13(15,16)17/h6-8,10,18H,1-5H2
InChIKeyXFULKYVGGLZJLH-UHFFFAOYSA-N
MW338.17 g/mol
LogP5.09
Rot. Bonds3

About 3-bromo-N-cyclohexyl-5-(trifluoromethoxy)aniline

3-bromo-N-cyclohexyl-5-(trifluoromethoxy)aniline (PubChem CID 172649953) has the molecular formula C13H15BrF3NO and a molecular weight of 338.17 g/mol. Its IUPAC name is 3-bromo-N-cyclohexyl-5-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name3-bromo-N-cyclohexyl-5-(trifluoromethoxy)aniline
PubChem CID172649953
Molecular FormulaC13H15BrF3NO
Molecular Weight338.17 g/mol
Exact Mass337.03
IUPAC Name3-bromo-N-cyclohexyl-5-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1cc(Br)cc(NC2CCCCC2)c1
InChIInChI=1S/C13H15BrF3NO/c14-9-6-11(18-10-4-2-1-3-5-10)8-12(7-9)19-13(15,16)17/h6-8,10,18H,1-5H2
InChIKeyXFULKYVGGLZJLH-UHFFFAOYSA-N
XLogP5.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.17
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-cyclohexyl-5-methoxyaniline
CID 82857692
3-bromo-N-cyclohexyl-5-(trifluoromethyl)aniline
CID 65491603
3-bromo-5-(cyclohexylamino)benzoic acid
CID 82933000
N-(3-bromo-5-methoxyphenyl)-4-ethylcycloheptan-1-amine
CID 82857383
(R)-[3-bromo-5-(trifluoromethoxy)phenyl]-cyclobutylmethanamine;hydrochloride
CID 171208272
1-N-(3-bromo-5-methoxyphenyl)cyclohexane-1,3-diamine
CID 82858096
N-(3-bromo-5-methoxyphenyl)oxan-3-amine
CID 82857777
(2S)-2-[3-bromo-5-(trifluoromethoxy)phenyl]azetidine
CID 131406196
N-cyclohexyl-3,4,5-trifluoroaniline
CID 62810275
N-(3-cyclopropylcyclohexyl)-4-(trifluoromethoxy)aniline
CID 64593461
N-cyclohexyl-4-(2,2,2-trifluoroethoxy)aniline
CID 43686729
N-[4-(trifluoromethoxy)phenyl]thian-4-amine
CID 43511277

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-cyclohexyl-5-(trifluoromethoxy)aniline?
The IUPAC name of 3-bromo-N-cyclohexyl-5-(trifluoromethoxy)aniline (CID 172649953) is 3-bromo-N-cyclohexyl-5-(trifluoromethoxy)aniline.
What is the SMILES notation for 3-bromo-N-cyclohexyl-5-(trifluoromethoxy)aniline?
The canonical SMILES for 3-bromo-N-cyclohexyl-5-(trifluoromethoxy)aniline is FC(F)(F)Oc1cc(Br)cc(NC2CCCCC2)c1.
What is the InChIKey of 3-bromo-N-cyclohexyl-5-(trifluoromethoxy)aniline?
The InChIKey is XFULKYVGGLZJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO/c14-9-6-11(18-10-4-2-1-3-5-10)8-12(7-9)19-13(15,16)17/h6-8,10,18H,1-5H2.
What are the key properties of 3-bromo-N-cyclohexyl-5-(trifluoromethoxy)aniline?
3-bromo-N-cyclohexyl-5-(trifluoromethoxy)aniline has a molecular weight of 338.17 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-cyclohexyl-5-(trifluoromethoxy)aniline is sourced from PubChem (CID 172649953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).