4-bromo-3-methoxy-N-[2-(trifluoromethyl)cyclohexyl]aniline

C14H17BrF3NO — CID 82857596

IUPAC4-bromo-3-methoxy-N-[2-(trifluoromethyl)cyclohexyl]aniline
SMILESCOc1cc(NC2CCCCC2C(F)(F)F)ccc1Br
InChIInChI=1S/C14H17BrF3NO/c1-20-13-8-9(6-7-11(13)15)19-12-5-3-2-4-10(12)14(16,17)18/h6-8,10,12,19H,2-5H2,1H3
InChIKeyXUPVLUSYBNEZMU-UHFFFAOYSA-N
MW352.19 g/mol
LogP4.99
Rot. Bonds3

About 4-bromo-3-methoxy-N-[2-(trifluoromethyl)cyclohexyl]aniline

4-bromo-3-methoxy-N-[2-(trifluoromethyl)cyclohexyl]aniline (PubChem CID 82857596) has the molecular formula C14H17BrF3NO and a molecular weight of 352.19 g/mol. Its IUPAC name is 4-bromo-3-methoxy-N-[2-(trifluoromethyl)cyclohexyl]aniline.

Molecular Properties

Compound Name4-bromo-3-methoxy-N-[2-(trifluoromethyl)cyclohexyl]aniline
PubChem CID82857596
Molecular FormulaC14H17BrF3NO
Molecular Weight352.19 g/mol
Exact Mass351.04
IUPAC Name4-bromo-3-methoxy-N-[2-(trifluoromethyl)cyclohexyl]aniline
SMILESCOc1cc(NC2CCCCC2C(F)(F)F)ccc1Br
InChIInChI=1S/C14H17BrF3NO/c1-20-13-8-9(6-7-11(13)15)19-12-5-3-2-4-10(12)14(16,17)18/h6-8,10,12,19H,2-5H2,1H3
InChIKeyXUPVLUSYBNEZMU-UHFFFAOYSA-N
XLogP4.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromo-3-methoxyanilino)cyclohexan-1-ol
CID 82868019
2,4-dibromo-5-methoxy-N-[2-(trifluoromethyl)cyclohexyl]aniline
CID 103412212
3-bromo-4-fluoro-N-[2-(trifluoromethyl)cyclohexyl]aniline
CID 104775706
N-(4-bromo-3-methoxyphenyl)cycloheptanamine
CID 82858294
5-bromo-2-methoxy-N-[2-(trifluoromethyl)cyclohexyl]aniline
CID 64758489
4-bromo-3,5-dimethyl-N-[2-(trifluoromethyl)cyclohexyl]aniline
CID 107572276
4-bromo-N-(2,2-dimethylcyclohexyl)-3-methoxyaniline
CID 82858064
4-bromo-3-methoxy-N-(4-methoxycyclohexyl)aniline
CID 113414428
N-(4-bromo-3-methoxyphenyl)thian-4-amine
CID 79479282
N-(4-bromo-3-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 82857646
4-bromo-3-methoxy-N-(4-propan-2-ylcyclohexyl)aniline
CID 82858349
4-propan-2-yloxy-N-[2-(trifluoromethyl)cyclohexyl]aniline
CID 64758678

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methoxy-N-[2-(trifluoromethyl)cyclohexyl]aniline?
The IUPAC name of 4-bromo-3-methoxy-N-[2-(trifluoromethyl)cyclohexyl]aniline (CID 82857596) is 4-bromo-3-methoxy-N-[2-(trifluoromethyl)cyclohexyl]aniline.
What is the SMILES notation for 4-bromo-3-methoxy-N-[2-(trifluoromethyl)cyclohexyl]aniline?
The canonical SMILES for 4-bromo-3-methoxy-N-[2-(trifluoromethyl)cyclohexyl]aniline is COc1cc(NC2CCCCC2C(F)(F)F)ccc1Br.
What is the InChIKey of 4-bromo-3-methoxy-N-[2-(trifluoromethyl)cyclohexyl]aniline?
The InChIKey is XUPVLUSYBNEZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3NO/c1-20-13-8-9(6-7-11(13)15)19-12-5-3-2-4-10(12)14(16,17)18/h6-8,10,12,19H,2-5H2,1H3.
What are the key properties of 4-bromo-3-methoxy-N-[2-(trifluoromethyl)cyclohexyl]aniline?
4-bromo-3-methoxy-N-[2-(trifluoromethyl)cyclohexyl]aniline has a molecular weight of 352.19 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methoxy-N-[2-(trifluoromethyl)cyclohexyl]aniline is sourced from PubChem (CID 82857596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).