ethyl 4-(2-amino-1,4,4-trifluoro-2-methylcyclohexyl)pyridine-3-carboxylate

C15H19F3N2O2 — CID 176852001

IUPACethyl 4-(2-amino-1,4,4-trifluoro-2-methylcyclohexyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnccc1C1(F)CCC(F)(F)CC1(C)N
InChIInChI=1S/C15H19F3N2O2/c1-3-22-12(21)10-8-20-7-4-11(10)15(18)6-5-14(16,17)9-13(15,2)19/h4,7-8H,3,5-6,9,19H2,1-2H3
InChIKeyYPMNVMCLPFXTNF-UHFFFAOYSA-N
MW316.32 g/mol
LogP2.96
Rot. Bonds3

About ethyl 4-(2-amino-1,4,4-trifluoro-2-methylcyclohexyl)pyridine-3-carboxylate

ethyl 4-(2-amino-1,4,4-trifluoro-2-methylcyclohexyl)pyridine-3-carboxylate (PubChem CID 176852001) has the molecular formula C15H19F3N2O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is ethyl 4-(2-amino-1,4,4-trifluoro-2-methylcyclohexyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-amino-1,4,4-trifluoro-2-methylcyclohexyl)pyridine-3-carboxylate
PubChem CID176852001
Molecular FormulaC15H19F3N2O2
Molecular Weight316.32 g/mol
Exact Mass316.14
IUPAC Nameethyl 4-(2-amino-1,4,4-trifluoro-2-methylcyclohexyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnccc1C1(F)CCC(F)(F)CC1(C)N
InChIInChI=1S/C15H19F3N2O2/c1-3-22-12(21)10-8-20-7-4-11(10)15(18)6-5-14(16,17)9-13(15,2)19/h4,7-8H,3,5-6,9,19H2,1-2H3
InChIKeyYPMNVMCLPFXTNF-UHFFFAOYSA-N
XLogP2.96
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-amino-1,4,4-trifluoro-2-methylcyclohexyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 4-(2-amino-1,4,4-trifluoro-2-methylcyclohexyl)pyridine-3-carboxylate (CID 176852001) is ethyl 4-(2-amino-1,4,4-trifluoro-2-methylcyclohexyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-amino-1,4,4-trifluoro-2-methylcyclohexyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(2-amino-1,4,4-trifluoro-2-methylcyclohexyl)pyridine-3-carboxylate is CCOC(=O)c1cnccc1C1(F)CCC(F)(F)CC1(C)N.
What is the InChIKey of ethyl 4-(2-amino-1,4,4-trifluoro-2-methylcyclohexyl)pyridine-3-carboxylate?
The InChIKey is YPMNVMCLPFXTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O2/c1-3-22-12(21)10-8-20-7-4-11(10)15(18)6-5-14(16,17)9-13(15,2)19/h4,7-8H,3,5-6,9,19H2,1-2H3.
What are the key properties of ethyl 4-(2-amino-1,4,4-trifluoro-2-methylcyclohexyl)pyridine-3-carboxylate?
ethyl 4-(2-amino-1,4,4-trifluoro-2-methylcyclohexyl)pyridine-3-carboxylate has a molecular weight of 316.32 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-amino-1,4,4-trifluoro-2-methylcyclohexyl)pyridine-3-carboxylate is sourced from PubChem (CID 176852001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).