4-[3-(2,2,2-trifluoroethyl)anilino]cyclohexane-1-carboxylic acid

C15H18F3NO2 — CID 122029899

IUPAC4-[3-(2,2,2-trifluoroethyl)anilino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2cccc(CC(F)(F)F)c2)CC1
InChIInChI=1S/C15H18F3NO2/c16-15(17,18)9-10-2-1-3-13(8-10)19-12-6-4-11(5-7-12)14(20)21/h1-3,8,11-12,19H,4-7,9H2,(H,20,21)
InChIKeyKYMPPFKANNYRQP-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.85
Rot. Bonds4

About 4-[3-(2,2,2-trifluoroethyl)anilino]cyclohexane-1-carboxylic acid

4-[3-(2,2,2-trifluoroethyl)anilino]cyclohexane-1-carboxylic acid (PubChem CID 122029899) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 4-[3-(2,2,2-trifluoroethyl)anilino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2,2,2-trifluoroethyl)anilino]cyclohexane-1-carboxylic acid
PubChem CID122029899
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name4-[3-(2,2,2-trifluoroethyl)anilino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2cccc(CC(F)(F)F)c2)CC1
InChIInChI=1S/C15H18F3NO2/c16-15(17,18)9-10-2-1-3-13(8-10)19-12-6-4-11(5-7-12)14(20)21/h1-3,8,11-12,19H,4-7,9H2,(H,20,21)
InChIKeyKYMPPFKANNYRQP-UHFFFAOYSA-N
XLogP3.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-(3-hydroxy-3-phenylpropyl)anilino]cyclohexane-1-carboxylic acid
CID 122029806
4-(3-cyclopentyloxyanilino)cyclohexane-1-carboxylic acid
CID 122029500
4-(3-ethylsulfanylanilino)cyclohexane-1-carboxylic acid
CID 122029853
N-[3-(2,2,2-trifluoroethyl)phenyl]piperidine-4-carboxamide
CID 119333866
4-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]cyclohexane-1-carboxylic acid
CID 122029527
4-[3-(1-methoxyethyl)anilino]cyclohexane-1-carboxylic acid
CID 122029796
4-(3,4-dichloroanilino)cyclohexane-1-carboxylic acid
CID 112753567
[3-(cyclopropylamino)phenyl]methanethiol
CID 163530341
4-[3-(2-oxoazetidin-1-yl)anilino]cyclohexane-1-carboxylic acid
CID 122033690
1-[4-[4-(1,1-difluoroethoxy)phenoxy]cyclohexyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
CID 122660584
3-(anilinomethyl)-N-cyclopropylaniline
CID 143695997
2-amino-N-[3-(2,2,2-trifluoroethyl)phenyl]acetamide
CID 119333864

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2,2-trifluoroethyl)anilino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-(2,2,2-trifluoroethyl)anilino]cyclohexane-1-carboxylic acid (CID 122029899) is 4-[3-(2,2,2-trifluoroethyl)anilino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-(2,2,2-trifluoroethyl)anilino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-(2,2,2-trifluoroethyl)anilino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Nc2cccc(CC(F)(F)F)c2)CC1.
What is the InChIKey of 4-[3-(2,2,2-trifluoroethyl)anilino]cyclohexane-1-carboxylic acid?
The InChIKey is KYMPPFKANNYRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c16-15(17,18)9-10-2-1-3-13(8-10)19-12-6-4-11(5-7-12)14(20)21/h1-3,8,11-12,19H,4-7,9H2,(H,20,21).
What are the key properties of 4-[3-(2,2,2-trifluoroethyl)anilino]cyclohexane-1-carboxylic acid?
4-[3-(2,2,2-trifluoroethyl)anilino]cyclohexane-1-carboxylic acid has a molecular weight of 301.31 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2,2-trifluoroethyl)anilino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122029899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).