2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid

C12H14F3N3O2 — CID 64816085

IUPAC2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H14F3N3O2/c13-12(14,15)9-5-6-16-11(18-9)17-8-4-2-1-3-7(8)10(19)20/h5-8H,1-4H2,(H,19,20)(H,16,17,18)
InChIKeyNHEBDINOZUZZTL-UHFFFAOYSA-N
MW289.26 g/mol
LogP2.55
Rot. Bonds3

About 2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid

2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 64816085) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is 2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID64816085
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC Name2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H14F3N3O2/c13-12(14,15)9-5-6-16-11(18-9)17-8-4-2-1-3-7(8)10(19)20/h5-8H,1-4H2,(H,19,20)(H,16,17,18)
InChIKeyNHEBDINOZUZZTL-UHFFFAOYSA-N
XLogP2.55
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid (CID 64816085) is 2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1Nc1nccc(C(F)(F)F)n1.
What is the InChIKey of 2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is NHEBDINOZUZZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c13-12(14,15)9-5-6-16-11(18-9)17-8-4-2-1-3-7(8)10(19)20/h5-8H,1-4H2,(H,19,20)(H,16,17,18).
What are the key properties of 2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 289.26 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 64816085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).