3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid

C12H14F3N3O2 — CID 64585847

IUPAC3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(Nc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C12H14F3N3O2/c13-12(14,15)9-4-5-16-11(18-9)17-8-3-1-2-7(6-8)10(19)20/h4-5,7-8H,1-3,6H2,(H,19,20)(H,16,17,18)
InChIKeyHFPUDDQJGBFAHY-UHFFFAOYSA-N
MW289.26 g/mol
LogP2.55
Rot. Bonds3

About 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid

3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 64585847) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID64585847
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC Name3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(Nc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C12H14F3N3O2/c13-12(14,15)9-4-5-16-11(18-9)17-8-3-1-2-7(6-8)10(19)20/h4-5,7-8H,1-3,6H2,(H,19,20)(H,16,17,18)
InChIKeyHFPUDDQJGBFAHY-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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid (CID 64585847) is 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(Nc2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is HFPUDDQJGBFAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c13-12(14,15)9-4-5-16-11(18-9)17-8-3-1-2-7(6-8)10(19)20/h4-5,7-8H,1-3,6H2,(H,19,20)(H,16,17,18).
What are the key properties of 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
3-[[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 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 64585847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).