1-[4-[6-(1,1-difluoroethyl)-3-methylidene-4H-pyridin-2-yl]phenyl]ethanone;molecular hydrogen

C16H17F2NO — CID 172585871

IUPAC1-[4-[6-(1,1-difluoroethyl)-3-methylidene-4H-pyridin-2-yl]phenyl]ethanone;molecular hydrogen
SMILESC=C1CC=C(C(C)(F)F)N=C1c1ccc(C(C)=O)cc1.[H][H]
InChIInChI=1S/C16H15F2NO.H2/c1-10-4-9-14(16(3,17)18)19-15(10)13-7-5-12(6-8-13)11(2)20;/h5-9H,1,4H2,2-3H3;1H
InChIKeyOKXBRIQOMQEVQH-UHFFFAOYSA-N
MW277.31 g/mol
LogP4.42
Rot. Bonds3

About 1-[4-[6-(1,1-difluoroethyl)-3-methylidene-4H-pyridin-2-yl]phenyl]ethanone;molecular hydrogen

1-[4-[6-(1,1-difluoroethyl)-3-methylidene-4H-pyridin-2-yl]phenyl]ethanone;molecular hydrogen (PubChem CID 172585871) has the molecular formula C16H17F2NO and a molecular weight of 277.31 g/mol. Its IUPAC name is 1-[4-[6-(1,1-difluoroethyl)-3-methylidene-4H-pyridin-2-yl]phenyl]ethanone;molecular hydrogen.

Molecular Properties

Compound Name1-[4-[6-(1,1-difluoroethyl)-3-methylidene-4H-pyridin-2-yl]phenyl]ethanone;molecular hydrogen
PubChem CID172585871
Molecular FormulaC16H17F2NO
Molecular Weight277.31 g/mol
Exact Mass277.13
IUPAC Name1-[4-[6-(1,1-difluoroethyl)-3-methylidene-4H-pyridin-2-yl]phenyl]ethanone;molecular hydrogen
SMILESC=C1CC=C(C(C)(F)F)N=C1c1ccc(C(C)=O)cc1.[H][H]
InChIInChI=1S/C16H15F2NO.H2/c1-10-4-9-14(16(3,17)18)19-15(10)13-7-5-12(6-8-13)11(2)20;/h5-9H,1,4H2,2-3H3;1H
InChIKeyOKXBRIQOMQEVQH-UHFFFAOYSA-N
XLogP4.42
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-[6-(1,1-difluoroethyl)-3-methylidene-4H-pyridin-2-yl]phenyl]ethanone;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(1,1-difluoroethyl)-3-methylidene-4H-pyridin-2-yl]phenyl]ethanone;molecular hydrogen?
The IUPAC name of 1-[4-[6-(1,1-difluoroethyl)-3-methylidene-4H-pyridin-2-yl]phenyl]ethanone;molecular hydrogen (CID 172585871) is 1-[4-[6-(1,1-difluoroethyl)-3-methylidene-4H-pyridin-2-yl]phenyl]ethanone;molecular hydrogen.
What is the SMILES notation for 1-[4-[6-(1,1-difluoroethyl)-3-methylidene-4H-pyridin-2-yl]phenyl]ethanone;molecular hydrogen?
The canonical SMILES for 1-[4-[6-(1,1-difluoroethyl)-3-methylidene-4H-pyridin-2-yl]phenyl]ethanone;molecular hydrogen is C=C1CC=C(C(C)(F)F)N=C1c1ccc(C(C)=O)cc1.[H][H].
What is the InChIKey of 1-[4-[6-(1,1-difluoroethyl)-3-methylidene-4H-pyridin-2-yl]phenyl]ethanone;molecular hydrogen?
The InChIKey is OKXBRIQOMQEVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO.H2/c1-10-4-9-14(16(3,17)18)19-15(10)13-7-5-12(6-8-13)11(2)20;/h5-9H,1,4H2,2-3H3;1H.
What are the key properties of 1-[4-[6-(1,1-difluoroethyl)-3-methylidene-4H-pyridin-2-yl]phenyl]ethanone;molecular hydrogen?
1-[4-[6-(1,1-difluoroethyl)-3-methylidene-4H-pyridin-2-yl]phenyl]ethanone;molecular hydrogen has a molecular weight of 277.31 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(1,1-difluoroethyl)-3-methylidene-4H-pyridin-2-yl]phenyl]ethanone;molecular hydrogen is sourced from PubChem (CID 172585871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).