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

C14H16BrF4N — CID 107591458

IUPAC5-bromo-4-fluoro-2-methyl-N-[3-(trifluoromethyl)cyclohexyl]aniline
SMILESCc1cc(F)c(Br)cc1NC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C14H16BrF4N/c1-8-5-12(16)11(15)7-13(8)20-10-4-2-3-9(6-10)14(17,18)19/h5,7,9-10,20H,2-4,6H2,1H3
InChIKeyCKNWVVHKXQIBPA-UHFFFAOYSA-N
MW354.19 g/mol
LogP5.43
Rot. Bonds2

About 5-bromo-4-fluoro-2-methyl-N-[3-(trifluoromethyl)cyclohexyl]aniline

5-bromo-4-fluoro-2-methyl-N-[3-(trifluoromethyl)cyclohexyl]aniline (PubChem CID 107591458) has the molecular formula C14H16BrF4N and a molecular weight of 354.19 g/mol. Its IUPAC name is 5-bromo-4-fluoro-2-methyl-N-[3-(trifluoromethyl)cyclohexyl]aniline.

Molecular Properties

Compound Name5-bromo-4-fluoro-2-methyl-N-[3-(trifluoromethyl)cyclohexyl]aniline
PubChem CID107591458
Molecular FormulaC14H16BrF4N
Molecular Weight354.19 g/mol
Exact Mass353.04
IUPAC Name5-bromo-4-fluoro-2-methyl-N-[3-(trifluoromethyl)cyclohexyl]aniline
SMILESCc1cc(F)c(Br)cc1NC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C14H16BrF4N/c1-8-5-12(16)11(15)7-13(8)20-10-4-2-3-9(6-10)14(17,18)19/h5,7,9-10,20H,2-4,6H2,1H3
InChIKeyCKNWVVHKXQIBPA-UHFFFAOYSA-N
XLogP5.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.19
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-bromo-4-fluoro-N-(3-methoxycyclohexyl)-2-methylaniline
CID 107591263
N-(5-bromo-4-fluoro-2-methylphenyl)oxepan-4-amine
CID 103271856
1-N-(5-bromo-4-fluoro-2-methylphenyl)cyclobutane-1,3-diamine
CID 107591345
4-bromo-N-cyclopropyl-5-fluoro-2-methylaniline
CID 103439382
4-bromo-2-methoxy-6-methyl-N-[3-(trifluoromethyl)cyclohexyl]aniline
CID 64759226
2-ethoxy-4-methyl-N-[3-(trifluoromethyl)cyclohexyl]aniline
CID 64759426
N-[(3-bromo-4-methylphenyl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine
CID 105401359
5-bromo-N-(cyclobutylmethyl)-4-fluoro-2-methylaniline
CID 107591726
4-[[3-(trifluoromethyl)cyclohexyl]amino]phenol
CID 64758814
N-(4-bromo-2,5-difluorophenyl)-4-methylcycloheptan-1-amine
CID 107609540
3-methoxy-N-[3-(trifluoromethyl)cyclohexyl]aniline
CID 64758791
5-bromo-N-(2-cyclohexylethyl)-4-fluoro-2-methylaniline
CID 107591544

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-fluoro-2-methyl-N-[3-(trifluoromethyl)cyclohexyl]aniline?
The IUPAC name of 5-bromo-4-fluoro-2-methyl-N-[3-(trifluoromethyl)cyclohexyl]aniline (CID 107591458) is 5-bromo-4-fluoro-2-methyl-N-[3-(trifluoromethyl)cyclohexyl]aniline.
What is the SMILES notation for 5-bromo-4-fluoro-2-methyl-N-[3-(trifluoromethyl)cyclohexyl]aniline?
The canonical SMILES for 5-bromo-4-fluoro-2-methyl-N-[3-(trifluoromethyl)cyclohexyl]aniline is Cc1cc(F)c(Br)cc1NC1CCCC(C(F)(F)F)C1.
What is the InChIKey of 5-bromo-4-fluoro-2-methyl-N-[3-(trifluoromethyl)cyclohexyl]aniline?
The InChIKey is CKNWVVHKXQIBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF4N/c1-8-5-12(16)11(15)7-13(8)20-10-4-2-3-9(6-10)14(17,18)19/h5,7,9-10,20H,2-4,6H2,1H3.
What are the key properties of 5-bromo-4-fluoro-2-methyl-N-[3-(trifluoromethyl)cyclohexyl]aniline?
5-bromo-4-fluoro-2-methyl-N-[3-(trifluoromethyl)cyclohexyl]aniline has a molecular weight of 354.19 g/mol, XLogP of 5.43, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-fluoro-2-methyl-N-[3-(trifluoromethyl)cyclohexyl]aniline is sourced from PubChem (CID 107591458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).