2-(4,4-difluoropiperidin-1-yl)-4-nitrobenzonitrile

C12H11F2N3O2 — CID 170563429

IUPAC2-(4,4-difluoropiperidin-1-yl)-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])cc1N1CCC(F)(F)CC1
InChIInChI=1S/C12H11F2N3O2/c13-12(14)3-5-16(6-4-12)11-7-10(17(18)19)2-1-9(11)8-15/h1-2,7H,3-6H2
InChIKeySTUSNIHUODMIDH-UHFFFAOYSA-N
MW267.23 g/mol
LogP2.70
Rot. Bonds2

About 2-(4,4-difluoropiperidin-1-yl)-4-nitrobenzonitrile

2-(4,4-difluoropiperidin-1-yl)-4-nitrobenzonitrile (PubChem CID 170563429) has the molecular formula C12H11F2N3O2 and a molecular weight of 267.23 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-4-nitrobenzonitrile.

Molecular Properties

Compound Name2-(4,4-difluoropiperidin-1-yl)-4-nitrobenzonitrile
PubChem CID170563429
Molecular FormulaC12H11F2N3O2
Molecular Weight267.23 g/mol
Exact Mass267.08
IUPAC Name2-(4,4-difluoropiperidin-1-yl)-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])cc1N1CCC(F)(F)CC1
InChIInChI=1S/C12H11F2N3O2/c13-12(14)3-5-16(6-4-12)11-7-10(17(18)19)2-1-9(11)8-15/h1-2,7H,3-6H2
InChIKeySTUSNIHUODMIDH-UHFFFAOYSA-N
XLogP2.70
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4,4-difluoropiperidin-1-yl)-2-fluoro-5-nitrobenzonitrile
CID 170563422
2-(4,4-diethylpiperidin-1-yl)-5-nitrobenzonitrile
CID 115501196
2-(4-ethyl-4-methylpiperidin-1-yl)-5-nitrobenzonitrile
CID 78916249
2-(4,4-difluoropiperidin-1-yl)-6-nitrobenzonitrile
CID 171835903
5-bromo-2-(4,4-difluoropiperidin-1-yl)benzonitrile
CID 86811090
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712
2-(4-cyclopropylpiperazin-1-yl)-5-nitrobenzonitrile
CID 47453669
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
CID 17221373
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 30012579
2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile
CID 62662736
2-cyano-4-nitrophenolate
CID 15373227
2-(3,3-difluoropiperidin-1-yl)-4-nitrobenzaldehyde
CID 71651577

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-4-nitrobenzonitrile?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-4-nitrobenzonitrile (CID 170563429) is 2-(4,4-difluoropiperidin-1-yl)-4-nitrobenzonitrile.
What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-4-nitrobenzonitrile?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-4-nitrobenzonitrile is N#Cc1ccc([N+](=O)[O-])cc1N1CCC(F)(F)CC1.
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-4-nitrobenzonitrile?
The InChIKey is STUSNIHUODMIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2/c13-12(14)3-5-16(6-4-12)11-7-10(17(18)19)2-1-9(11)8-15/h1-2,7H,3-6H2.
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-4-nitrobenzonitrile?
2-(4,4-difluoropiperidin-1-yl)-4-nitrobenzonitrile has a molecular weight of 267.23 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoropiperidin-1-yl)-4-nitrobenzonitrile is sourced from PubChem (CID 170563429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).