2-[4-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid

C14H15BrF3NO2 — CID 65484778

IUPAC2-[4-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1Nc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H15BrF3NO2/c15-8-5-6-12(10(7-8)14(16,17)18)19-11-4-2-1-3-9(11)13(20)21/h5-7,9,11,19H,1-4H2,(H,20,21)
InChIKeyXERLNFVZGCOIPH-UHFFFAOYSA-N
MW366.18 g/mol
LogP4.52
Rot. Bonds3

About 2-[4-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid

2-[4-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid (PubChem CID 65484778) has the molecular formula C14H15BrF3NO2 and a molecular weight of 366.18 g/mol. Its IUPAC name is 2-[4-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid
PubChem CID65484778
Molecular FormulaC14H15BrF3NO2
Molecular Weight366.18 g/mol
Exact Mass365.02
IUPAC Name2-[4-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1Nc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H15BrF3NO2/c15-8-5-6-12(10(7-8)14(16,17)18)19-11-4-2-1-3-9(11)13(20)21/h5-7,9,11,19H,1-4H2,(H,20,21)
InChIKeyXERLNFVZGCOIPH-UHFFFAOYSA-N
XLogP4.52
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 ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-bromo-2-(trifluoromethyl)anilino]cyclohexan-1-ol
CID 60885883
trans-(1S,2S)-2-[4-bromo-2-(trifluoromethyl)anilino]cyclopentan-1-ol
CID 102733137
2-(5-bromo-2-carbamoylanilino)cyclohexane-1-carboxylic acid
CID 114901058
2-(2,4-dibromoanilino)cyclobutane-1-carboxylic acid
CID 103247268
4-[4-bromo-2-(trifluoromethyl)anilino]cyclopent-2-ene-1-carboxylic acid
CID 79215953
2-(5-bromo-2-cyanoanilino)cyclopentane-1-carboxylic acid
CID 114901056
4-bromo-N-(2-phenylcyclopropyl)-2-(trifluoromethyl)aniline
CID 65484003
2-[4-bromo-3-(trifluoromethyl)anilino]cyclobutane-1-carboxylic acid
CID 103254014
(2R)-N-[4-bromo-2-(trifluoromethyl)phenyl]piperidine-2-carboxamide
CID 104913181
2-[4-[4-[(2-carboxycyclohexyl)amino]-3-methoxyphenyl]-2-methoxyanilino]cyclohexane-1-carboxylic acid
CID 67981434
2-[4-bromo-2-(trifluoromethyl)anilino]-N-(cyclopropylmethyl)acetamide
CID 60791450
2-[(4-bromo-2-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 116527379

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[4-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid (CID 65484778) is 2-[4-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[4-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[4-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1Nc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 2-[4-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid?
The InChIKey is XERLNFVZGCOIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3NO2/c15-8-5-6-12(10(7-8)14(16,17)18)19-11-4-2-1-3-9(11)13(20)21/h5-7,9,11,19H,1-4H2,(H,20,21).
What are the key properties of 2-[4-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid?
2-[4-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid has a molecular weight of 366.18 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 65484778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).