4-(6,6-difluorocyclohexen-1-yl)-1-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridine

C17H17F3N2O2 — CID 164970091

IUPAC4-(6,6-difluorocyclohexen-1-yl)-1-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridine
SMILESO=[N+]([O-])c1ccc(N2CC=C(C3=CCCCC3(F)F)CC2)c(F)c1
InChIInChI=1S/C17H17F3N2O2/c18-15-11-13(22(23)24)4-5-16(15)21-9-6-12(7-10-21)14-3-1-2-8-17(14,19)20/h3-6,11H,1-2,7-10H2
InChIKeyQMZKVIASXOTSOP-UHFFFAOYSA-N
MW338.33 g/mol
LogP4.62
Rot. Bonds3

About 4-(6,6-difluorocyclohexen-1-yl)-1-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridine

4-(6,6-difluorocyclohexen-1-yl)-1-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridine (PubChem CID 164970091) has the molecular formula C17H17F3N2O2 and a molecular weight of 338.33 g/mol. Its IUPAC name is 4-(6,6-difluorocyclohexen-1-yl)-1-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name4-(6,6-difluorocyclohexen-1-yl)-1-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridine
PubChem CID164970091
Molecular FormulaC17H17F3N2O2
Molecular Weight338.33 g/mol
Exact Mass338.12
IUPAC Name4-(6,6-difluorocyclohexen-1-yl)-1-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridine
SMILESO=[N+]([O-])c1ccc(N2CC=C(C3=CCCCC3(F)F)CC2)c(F)c1
InChIInChI=1S/C17H17F3N2O2/c18-15-11-13(22(23)24)4-5-16(15)21-9-6-12(7-10-21)14-3-1-2-8-17(14,19)20/h3-6,11H,1-2,7-10H2
InChIKeyQMZKVIASXOTSOP-UHFFFAOYSA-N
XLogP4.62
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 170749636
1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 3763781
1-(2-fluoro-4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine
CID 164719806
1-(2-fluoro-4-nitrophenyl)-2,5-dihydropyrrole
CID 57310080
1-(2-fluoro-4-nitrophenyl)-3,4-dihydro-2H-pyridine
CID 141075149
3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 47066458
2-(2-fluoro-4-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 47184706
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
1-but-3-ynyl-4-(2-fluoro-4-nitrophenyl)piperazine
CID 47464030
2-(2-fluoro-4-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole
CID 133322945
2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 61013835
[3,3-difluoro-1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]methanol
CID 176705651

Frequently Asked Questions

What is the IUPAC name of 4-(6,6-difluorocyclohexen-1-yl)-1-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridine?
The IUPAC name of 4-(6,6-difluorocyclohexen-1-yl)-1-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridine (CID 164970091) is 4-(6,6-difluorocyclohexen-1-yl)-1-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 4-(6,6-difluorocyclohexen-1-yl)-1-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridine?
The canonical SMILES for 4-(6,6-difluorocyclohexen-1-yl)-1-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridine is O=[N+]([O-])c1ccc(N2CC=C(C3=CCCCC3(F)F)CC2)c(F)c1.
What is the InChIKey of 4-(6,6-difluorocyclohexen-1-yl)-1-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridine?
The InChIKey is QMZKVIASXOTSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O2/c18-15-11-13(22(23)24)4-5-16(15)21-9-6-12(7-10-21)14-3-1-2-8-17(14,19)20/h3-6,11H,1-2,7-10H2.
What are the key properties of 4-(6,6-difluorocyclohexen-1-yl)-1-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridine?
4-(6,6-difluorocyclohexen-1-yl)-1-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridine has a molecular weight of 338.33 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,6-difluorocyclohexen-1-yl)-1-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 164970091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).