4-[[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylic acid

C14H17F3N2O2 — CID 172582114

IUPAC4-[[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylic acid
SMILESCc1ncc(CC2CCC(C(=O)O)CC2)c(C(F)(F)F)n1
InChIInChI=1S/C14H17F3N2O2/c1-8-18-7-11(12(19-8)14(15,16)17)6-9-2-4-10(5-3-9)13(20)21/h7,9-10H,2-6H2,1H3,(H,20,21)
InChIKeySVDSRIPVGUBUOY-UHFFFAOYSA-N
MW302.30 g/mol
LogP3.24
Rot. Bonds3

About 4-[[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylic acid

4-[[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 172582114) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is 4-[[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylic acid
PubChem CID172582114
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Name4-[[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylic acid
SMILESCc1ncc(CC2CCC(C(=O)O)CC2)c(C(F)(F)F)n1
InChIInChI=1S/C14H17F3N2O2/c1-8-18-7-11(12(19-8)14(15,16)17)6-9-2-4-10(5-3-9)13(20)21/h7,9-10H,2-6H2,1H3,(H,20,21)
InChIKeySVDSRIPVGUBUOY-UHFFFAOYSA-N
XLogP3.24
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylic acid (CID 172582114) is 4-[[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylic acid is Cc1ncc(CC2CCC(C(=O)O)CC2)c(C(F)(F)F)n1.
What is the InChIKey of 4-[[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is SVDSRIPVGUBUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c1-8-18-7-11(12(19-8)14(15,16)17)6-9-2-4-10(5-3-9)13(20)21/h7,9-10H,2-6H2,1H3,(H,20,21).
What are the key properties of 4-[[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylic acid?
4-[[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 302.30 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 172582114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).