1-(4-bromoanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid

C14H15BrF3NO2 — CID 64758848

IUPAC1-(4-bromoanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Nc2ccc(Br)cc2)CCCC(C(F)(F)F)C1
InChIInChI=1S/C14H15BrF3NO2/c15-10-3-5-11(6-4-10)19-13(12(20)21)7-1-2-9(8-13)14(16,17)18/h3-6,9,19H,1-2,7-8H2,(H,20,21)
InChIKeyLMRSDIRNUQVPLN-UHFFFAOYSA-N
MW366.18 g/mol
LogP4.44
Rot. Bonds3

About 1-(4-bromoanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid

1-(4-bromoanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid (PubChem CID 64758848) has the molecular formula C14H15BrF3NO2 and a molecular weight of 366.18 g/mol. Its IUPAC name is 1-(4-bromoanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromoanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid
PubChem CID64758848
Molecular FormulaC14H15BrF3NO2
Molecular Weight366.18 g/mol
Exact Mass365.02
IUPAC Name1-(4-bromoanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Nc2ccc(Br)cc2)CCCC(C(F)(F)F)C1
InChIInChI=1S/C14H15BrF3NO2/c15-10-3-5-11(6-4-10)19-13(12(20)21)7-1-2-9(8-13)14(16,17)18/h3-6,9,19H,1-2,7-8H2,(H,20,21)
InChIKeyLMRSDIRNUQVPLN-UHFFFAOYSA-N
XLogP4.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.18
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-methylanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 64758435
1-(4-fluoroanilino)-3-methylcyclohexane-1-carboxylic acid
CID 60991952
3-cyclopropyl-1-(4-methylanilino)cyclohexane-1-carboxylic acid
CID 64624031
1-(4-bromoanilino)-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 63448970
1-(4-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylic acid
CID 64752863
1-anilino-4-tert-butylcycloheptane-1-carboxylic acid
CID 65095079
methyl 1-(4-bromoanilino)-3-propan-2-ylcyclohexane-1-carboxylate
CID 107449387
1-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 64759455
3-methyl-1-(3-methylanilino)cyclohexane-1-carboxylic acid
CID 60993631
1-(4-chloroanilino)-3-propan-2-ylcyclohexane-1-carboxylic acid
CID 107449394
3-cyclopropyl-1-(3-fluoro-5-methylanilino)cyclohexane-1-carboxylic acid
CID 79044460
methyl 1-(ethylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylate
CID 64757218

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromoanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(4-bromoanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid (CID 64758848) is 1-(4-bromoanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(4-bromoanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(4-bromoanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid is O=C(O)C1(Nc2ccc(Br)cc2)CCCC(C(F)(F)F)C1.
What is the InChIKey of 1-(4-bromoanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The InChIKey is LMRSDIRNUQVPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3NO2/c15-10-3-5-11(6-4-10)19-13(12(20)21)7-1-2-9(8-13)14(16,17)18/h3-6,9,19H,1-2,7-8H2,(H,20,21).
What are the key properties of 1-(4-bromoanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid?
1-(4-bromoanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid has a molecular weight of 366.18 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromoanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 64758848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).