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

C13H16F3N3O2 — CID 64584094

IUPAC3-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESCC1CCCC(Nc2nccc(C(F)(F)F)n2)(C(=O)O)C1
InChIInChI=1S/C13H16F3N3O2/c1-8-3-2-5-12(7-8,10(20)21)19-11-17-6-4-9(18-11)13(14,15)16/h4,6,8H,2-3,5,7H2,1H3,(H,20,21)(H,17,18,19)
InChIKeyFBGOHKIBUYZPAJ-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.94
Rot. Bonds3

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

3-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 64584094) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 3-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID64584094
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name3-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESCC1CCCC(Nc2nccc(C(F)(F)F)n2)(C(=O)O)C1
InChIInChI=1S/C13H16F3N3O2/c1-8-3-2-5-12(7-8,10(20)21)19-11-17-6-4-9(18-11)13(14,15)16/h4,6,8H,2-3,5,7H2,1H3,(H,20,21)(H,17,18,19)
InChIKeyFBGOHKIBUYZPAJ-UHFFFAOYSA-N
XLogP2.94
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid (CID 64584094) is 3-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid is CC1CCCC(Nc2nccc(C(F)(F)F)n2)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is FBGOHKIBUYZPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-8-3-2-5-12(7-8,10(20)21)19-11-17-6-4-9(18-11)13(14,15)16/h4,6,8H,2-3,5,7H2,1H3,(H,20,21)(H,17,18,19).
What are the key properties of 3-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
3-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 303.28 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 64584094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).