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

C13H16F3N3O2 — CID 79526019

IUPAC4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNc2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)10-5-6-17-12(19-10)18-7-8-1-3-9(4-2-8)11(20)21/h5-6,8-9H,1-4,7H2,(H,20,21)(H,17,18,19)
InChIKeyNQQHKCRPANPALN-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.80
Rot. Bonds4

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

4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 79526019) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID79526019
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNc2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)10-5-6-17-12(19-10)18-7-8-1-3-9(4-2-8)11(20)21/h5-6,8-9H,1-4,7H2,(H,20,21)(H,17,18,19)
InChIKeyNQQHKCRPANPALN-UHFFFAOYSA-N
XLogP2.80
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid (CID 79526019) is 4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CNc2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is NQQHKCRPANPALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c14-13(15,16)10-5-6-17-12(19-10)18-7-8-1-3-9(4-2-8)11(20)21/h5-6,8-9H,1-4,7H2,(H,20,21)(H,17,18,19).
What are the key properties of 4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 303.28 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79526019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).