2-ethyl-3-fluoro-5-(trifluoromethyl)-3,4-dihydropyridine

C8H9F4N — CID 162610262

IUPAC2-ethyl-3-fluoro-5-(trifluoromethyl)-3,4-dihydropyridine
SMILESCCC1=NC=C(C(F)(F)F)CC1F
InChIInChI=1S/C8H9F4N/c1-2-7-6(9)3-5(4-13-7)8(10,11)12/h4,6H,2-3H2,1H3
InChIKeyXIGPMZOBBQCJRC-UHFFFAOYSA-N
MW195.16 g/mol
LogP3.03
Rot. Bonds1

About 2-ethyl-3-fluoro-5-(trifluoromethyl)-3,4-dihydropyridine

2-ethyl-3-fluoro-5-(trifluoromethyl)-3,4-dihydropyridine (PubChem CID 162610262) has the molecular formula C8H9F4N and a molecular weight of 195.16 g/mol. Its IUPAC name is 2-ethyl-3-fluoro-5-(trifluoromethyl)-3,4-dihydropyridine.

Molecular Properties

Compound Name2-ethyl-3-fluoro-5-(trifluoromethyl)-3,4-dihydropyridine
PubChem CID162610262
Molecular FormulaC8H9F4N
Molecular Weight195.16 g/mol
Exact Mass195.07
IUPAC Name2-ethyl-3-fluoro-5-(trifluoromethyl)-3,4-dihydropyridine
SMILESCCC1=NC=C(C(F)(F)F)CC1F
InChIInChI=1S/C8H9F4N/c1-2-7-6(9)3-5(4-13-7)8(10,11)12/h4,6H,2-3H2,1H3
InChIKeyXIGPMZOBBQCJRC-UHFFFAOYSA-N
XLogP3.03
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.16
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-fluoro-5-(trifluoromethyl)-3,4-dihydropyridine?
The IUPAC name of 2-ethyl-3-fluoro-5-(trifluoromethyl)-3,4-dihydropyridine (CID 162610262) is 2-ethyl-3-fluoro-5-(trifluoromethyl)-3,4-dihydropyridine.
What is the SMILES notation for 2-ethyl-3-fluoro-5-(trifluoromethyl)-3,4-dihydropyridine?
The canonical SMILES for 2-ethyl-3-fluoro-5-(trifluoromethyl)-3,4-dihydropyridine is CCC1=NC=C(C(F)(F)F)CC1F.
What is the InChIKey of 2-ethyl-3-fluoro-5-(trifluoromethyl)-3,4-dihydropyridine?
The InChIKey is XIGPMZOBBQCJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F4N/c1-2-7-6(9)3-5(4-13-7)8(10,11)12/h4,6H,2-3H2,1H3.
What are the key properties of 2-ethyl-3-fluoro-5-(trifluoromethyl)-3,4-dihydropyridine?
2-ethyl-3-fluoro-5-(trifluoromethyl)-3,4-dihydropyridine has a molecular weight of 195.16 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-fluoro-5-(trifluoromethyl)-3,4-dihydropyridine is sourced from PubChem (CID 162610262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).