5-fluoro-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile

C13H10F4N2 — CID 115770303

IUPAC5-fluoro-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile
SMILESN#Cc1cc(F)ccc1N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C13H10F4N2/c14-11-1-2-12(9(7-11)8-18)19-5-3-10(4-6-19)13(15,16)17/h1-3,7H,4-6H2
InChIKeyIXMDYEUGHQVLPJ-UHFFFAOYSA-N
MW270.23 g/mol
LogP3.40
Rot. Bonds1

About 5-fluoro-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile

5-fluoro-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile (PubChem CID 115770303) has the molecular formula C13H10F4N2 and a molecular weight of 270.23 g/mol. Its IUPAC name is 5-fluoro-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile
PubChem CID115770303
Molecular FormulaC13H10F4N2
Molecular Weight270.23 g/mol
Exact Mass270.08
IUPAC Name5-fluoro-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile
SMILESN#Cc1cc(F)ccc1N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C13H10F4N2/c14-11-1-2-12(9(7-11)8-18)19-5-3-10(4-6-19)13(15,16)17/h1-3,7H,4-6H2
InChIKeyIXMDYEUGHQVLPJ-UHFFFAOYSA-N
XLogP3.40
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile
CID 102817542
[3-fluoro-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanamine
CID 114489481
1-[3-fluoro-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanol
CID 114490352
1-[3-fluoro-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanamine
CID 114490086
5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzonitrile
CID 63667343
5-fluoro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzonitrile
CID 63668880
5-fluoro-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzonitrile
CID 171334434
5-fluoro-2-(6-fluoro-2,3-dihydroindol-1-yl)benzonitrile
CID 103495541
[4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanol
CID 114490347
1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-5-fluorophenyl]ethanone
CID 114460199
2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile
CID 63669542
1-[5-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanone
CID 114490048

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile?
The IUPAC name of 5-fluoro-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile (CID 115770303) is 5-fluoro-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile?
The canonical SMILES for 5-fluoro-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile is N#Cc1cc(F)ccc1N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 5-fluoro-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile?
The InChIKey is IXMDYEUGHQVLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F4N2/c14-11-1-2-12(9(7-11)8-18)19-5-3-10(4-6-19)13(15,16)17/h1-3,7H,4-6H2.
What are the key properties of 5-fluoro-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile?
5-fluoro-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile has a molecular weight of 270.23 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile is sourced from PubChem (CID 115770303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).