2-[2-chloro-3-(trifluoromethyl)phenyl]-1,4-dihydropyridine

C12H9ClF3N — CID 70049402

IUPAC2-[2-chloro-3-(trifluoromethyl)phenyl]-1,4-dihydropyridine
SMILESFC(F)(F)c1cccc(C2=CCC=CN2)c1Cl
InChIInChI=1S/C12H9ClF3N/c13-11-8(10-6-1-2-7-17-10)4-3-5-9(11)12(14,15)16/h2-7,17H,1H2
InChIKeyGXEDXJWYTDIPIS-UHFFFAOYSA-N
MW259.66 g/mol
LogP4.21
Rot. Bonds1

About 2-[2-chloro-3-(trifluoromethyl)phenyl]-1,4-dihydropyridine

2-[2-chloro-3-(trifluoromethyl)phenyl]-1,4-dihydropyridine (PubChem CID 70049402) has the molecular formula C12H9ClF3N and a molecular weight of 259.66 g/mol. Its IUPAC name is 2-[2-chloro-3-(trifluoromethyl)phenyl]-1,4-dihydropyridine.

Molecular Properties

Compound Name2-[2-chloro-3-(trifluoromethyl)phenyl]-1,4-dihydropyridine
PubChem CID70049402
Molecular FormulaC12H9ClF3N
Molecular Weight259.66 g/mol
Exact Mass259.04
IUPAC Name2-[2-chloro-3-(trifluoromethyl)phenyl]-1,4-dihydropyridine
SMILESFC(F)(F)c1cccc(C2=CCC=CN2)c1Cl
InChIInChI=1S/C12H9ClF3N/c13-11-8(10-6-1-2-7-17-10)4-3-5-9(11)12(14,15)16/h2-7,17H,1H2
InChIKeyGXEDXJWYTDIPIS-UHFFFAOYSA-N
XLogP4.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.66
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3-(trifluoromethyl)phenyl]-1,4-dihydropyridine?
The IUPAC name of 2-[2-chloro-3-(trifluoromethyl)phenyl]-1,4-dihydropyridine (CID 70049402) is 2-[2-chloro-3-(trifluoromethyl)phenyl]-1,4-dihydropyridine.
What is the SMILES notation for 2-[2-chloro-3-(trifluoromethyl)phenyl]-1,4-dihydropyridine?
The canonical SMILES for 2-[2-chloro-3-(trifluoromethyl)phenyl]-1,4-dihydropyridine is FC(F)(F)c1cccc(C2=CCC=CN2)c1Cl.
What is the InChIKey of 2-[2-chloro-3-(trifluoromethyl)phenyl]-1,4-dihydropyridine?
The InChIKey is GXEDXJWYTDIPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N/c13-11-8(10-6-1-2-7-17-10)4-3-5-9(11)12(14,15)16/h2-7,17H,1H2.
What are the key properties of 2-[2-chloro-3-(trifluoromethyl)phenyl]-1,4-dihydropyridine?
2-[2-chloro-3-(trifluoromethyl)phenyl]-1,4-dihydropyridine has a molecular weight of 259.66 g/mol, XLogP of 4.21, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3-(trifluoromethyl)phenyl]-1,4-dihydropyridine is sourced from PubChem (CID 70049402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).