1-[5-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid

C14H15BrF3NO2 — CID 107285468

IUPAC1-[5-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Nc2cc(Br)ccc2C(F)(F)F)CCCCC1
InChIInChI=1S/C14H15BrF3NO2/c15-9-4-5-10(14(16,17)18)11(8-9)19-13(12(20)21)6-2-1-3-7-13/h4-5,8,19H,1-3,6-7H2,(H,20,21)
InChIKeyZTCNPMPXTVWAOG-UHFFFAOYSA-N
MW366.18 g/mol
LogP4.67
Rot. Bonds3

About 1-[5-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid

1-[5-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid (PubChem CID 107285468) has the molecular formula C14H15BrF3NO2 and a molecular weight of 366.18 g/mol. Its IUPAC name is 1-[5-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid
PubChem CID107285468
Molecular FormulaC14H15BrF3NO2
Molecular Weight366.18 g/mol
Exact Mass365.02
IUPAC Name1-[5-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Nc2cc(Br)ccc2C(F)(F)F)CCCCC1
InChIInChI=1S/C14H15BrF3NO2/c15-9-4-5-10(14(16,17)18)11(8-9)19-13(12(20)21)6-2-1-3-7-13/h4-5,8,19H,1-3,6-7H2,(H,20,21)
InChIKeyZTCNPMPXTVWAOG-UHFFFAOYSA-N
XLogP4.67
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 ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[5-bromo-2-(trifluoromethyl)anilino]oxolane-3-carboxylic acid
CID 107285551
2-[1-[5-bromo-2-(trifluoromethyl)anilino]cyclobutyl]acetic acid
CID 107285610
1-(4-bromo-2-cyanoanilino)cycloheptane-1-carboxylic acid
CID 114890032
1-(4-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid
CID 114890030
1-(5-bromo-2-nitroanilino)cyclopentane-1-carboxylic acid
CID 65341991
1-(5-bromo-2-carbamoylanilino)cyclobutane-1-carboxylic acid
CID 114901144
1-[[4-bromo-2-(trifluoromethyl)benzoyl]amino]cyclobutane-1-carboxylic acid
CID 107332634
1-[(5-bromo-2-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61202086
1-(2-bromoanilino)cyclohexane-1-carboxylic acid
CID 60992832
4-[2-(trifluoromethyl)anilino]oxane-4-carboxylic acid
CID 78969335
1-(2-fluoroanilino)cyclooctane-1-carboxylic acid
CID 60993611
1-(2-bromoanilino)cyclobutane-1-carboxylic acid
CID 62389463

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[5-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid (CID 107285468) is 1-[5-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[5-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[5-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid is O=C(O)C1(Nc2cc(Br)ccc2C(F)(F)F)CCCCC1.
What is the InChIKey of 1-[5-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid?
The InChIKey is ZTCNPMPXTVWAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3NO2/c15-9-4-5-10(14(16,17)18)11(8-9)19-13(12(20)21)6-2-1-3-7-13/h4-5,8,19H,1-3,6-7H2,(H,20,21).
What are the key properties of 1-[5-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid?
1-[5-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid has a molecular weight of 366.18 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 107285468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).