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

C13H14BrF4N — CID 104775706

IUPAC3-bromo-4-fluoro-N-[2-(trifluoromethyl)cyclohexyl]aniline
SMILESFc1ccc(NC2CCCCC2C(F)(F)F)cc1Br
InChIInChI=1S/C13H14BrF4N/c14-10-7-8(5-6-11(10)15)19-12-4-2-1-3-9(12)13(16,17)18/h5-7,9,12,19H,1-4H2
InChIKeyQZVKLIQBFPTGHT-UHFFFAOYSA-N
MW340.16 g/mol
LogP5.12
Rot. Bonds2

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

3-bromo-4-fluoro-N-[2-(trifluoromethyl)cyclohexyl]aniline (PubChem CID 104775706) has the molecular formula C13H14BrF4N and a molecular weight of 340.16 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-[2-(trifluoromethyl)cyclohexyl]aniline.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-[2-(trifluoromethyl)cyclohexyl]aniline
PubChem CID104775706
Molecular FormulaC13H14BrF4N
Molecular Weight340.16 g/mol
Exact Mass339.02
IUPAC Name3-bromo-4-fluoro-N-[2-(trifluoromethyl)cyclohexyl]aniline
SMILESFc1ccc(NC2CCCCC2C(F)(F)F)cc1Br
InChIInChI=1S/C13H14BrF4N/c14-10-7-8(5-6-11(10)15)19-12-4-2-1-3-9(12)13(16,17)18/h5-7,9,12,19H,1-4H2
InChIKeyQZVKLIQBFPTGHT-UHFFFAOYSA-N
XLogP5.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.16
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-[2-(trifluoromethyl)cyclohexyl]aniline?
The IUPAC name of 3-bromo-4-fluoro-N-[2-(trifluoromethyl)cyclohexyl]aniline (CID 104775706) is 3-bromo-4-fluoro-N-[2-(trifluoromethyl)cyclohexyl]aniline.
What is the SMILES notation for 3-bromo-4-fluoro-N-[2-(trifluoromethyl)cyclohexyl]aniline?
The canonical SMILES for 3-bromo-4-fluoro-N-[2-(trifluoromethyl)cyclohexyl]aniline is Fc1ccc(NC2CCCCC2C(F)(F)F)cc1Br.
What is the InChIKey of 3-bromo-4-fluoro-N-[2-(trifluoromethyl)cyclohexyl]aniline?
The InChIKey is QZVKLIQBFPTGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF4N/c14-10-7-8(5-6-11(10)15)19-12-4-2-1-3-9(12)13(16,17)18/h5-7,9,12,19H,1-4H2.
What are the key properties of 3-bromo-4-fluoro-N-[2-(trifluoromethyl)cyclohexyl]aniline?
3-bromo-4-fluoro-N-[2-(trifluoromethyl)cyclohexyl]aniline has a molecular weight of 340.16 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-[2-(trifluoromethyl)cyclohexyl]aniline is sourced from PubChem (CID 104775706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).