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

C13H10F4N2 — CID 102817542

IUPAC3-fluoro-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile
SMILESN#Cc1cc(F)cc(N2CC=C(C(F)(F)F)CC2)c1
InChIInChI=1S/C13H10F4N2/c14-11-5-9(8-18)6-12(7-11)19-3-1-10(2-4-19)13(15,16)17/h1,5-7H,2-4H2
InChIKeyFDXLALUHHBSUDR-UHFFFAOYSA-N
MW270.23 g/mol
LogP3.40
Rot. Bonds1

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

3-fluoro-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile (PubChem CID 102817542) has the molecular formula C13H10F4N2 and a molecular weight of 270.23 g/mol. Its IUPAC name is 3-fluoro-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile
PubChem CID102817542
Molecular FormulaC13H10F4N2
Molecular Weight270.23 g/mol
Exact Mass270.08
IUPAC Name3-fluoro-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile
SMILESN#Cc1cc(F)cc(N2CC=C(C(F)(F)F)CC2)c1
InChIInChI=1S/C13H10F4N2/c14-11-5-9(8-18)6-12(7-11)19-3-1-10(2-4-19)13(15,16)17/h1,5-7H,2-4H2
InChIKeyFDXLALUHHBSUDR-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

5-fluoro-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile
CID 115770303
3-(azocan-1-yl)-5-fluorobenzonitrile
CID 102815222
3-(4,4-diethylpiperidin-1-yl)-5-fluorobenzonitrile
CID 102816346
3-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 102816263
3-(2-ethylmorpholin-4-yl)-5-fluorobenzonitrile
CID 102815400
3-fluoro-5-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile
CID 102816958
[3-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-5-fluorophenyl]methanamine
CID 102814339
3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile
CID 102816312
3-fluoro-5-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile
CID 102817261
(1S)-1-[4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanol
CID 104930369
3,5-difluoro-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde
CID 114490280
3-fluoro-5-iodobenzonitrile
CID 2758988

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile (CID 102817542) is 3-fluoro-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile is N#Cc1cc(F)cc(N2CC=C(C(F)(F)F)CC2)c1.
What is the InChIKey of 3-fluoro-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile?
The InChIKey is FDXLALUHHBSUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F4N2/c14-11-5-9(8-18)6-12(7-11)19-3-1-10(2-4-19)13(15,16)17/h1,5-7H,2-4H2.
What are the key properties of 3-fluoro-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile?
3-fluoro-5-[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 3-fluoro-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile is sourced from PubChem (CID 102817542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).