4-(difluoromethyl)-3-nitrobenzonitrile

C8H4F2N2O2 — CID 96536478

IUPAC4-(difluoromethyl)-3-nitrobenzonitrile
SMILESN#Cc1ccc(C(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C8H4F2N2O2/c9-8(10)6-2-1-5(4-11)3-7(6)12(13)14/h1-3,8H
InChIKeyCNAQUAJHRUXPMT-UHFFFAOYSA-N
MW198.13 g/mol
LogP2.40
Rot. Bonds2

About 4-(difluoromethyl)-3-nitrobenzonitrile

4-(difluoromethyl)-3-nitrobenzonitrile (PubChem CID 96536478) has the molecular formula C8H4F2N2O2 and a molecular weight of 198.13 g/mol. Its IUPAC name is 4-(difluoromethyl)-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(difluoromethyl)-3-nitrobenzonitrile
PubChem CID96536478
Molecular FormulaC8H4F2N2O2
Molecular Weight198.13 g/mol
Exact Mass198.02
IUPAC Name4-(difluoromethyl)-3-nitrobenzonitrile
SMILESN#Cc1ccc(C(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C8H4F2N2O2/c9-8(10)6-2-1-5(4-11)3-7(6)12(13)14/h1-3,8H
InChIKeyCNAQUAJHRUXPMT-UHFFFAOYSA-N
XLogP2.40
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.13
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-(dichloromethyl)-3-nitrobenzonitrile
CID 14468232
1-(difluoromethyl)-2,4-dinitrobenzene
CID 154791323
3-nitro-4-(1-oxopropan-2-yl)benzonitrile
CID 134639457
4-[(1S,2R)-1,2-dichloro-2-[3-[(1R,2R)-1,2-dichloro-2-(4-cyano-2-nitrophenyl)ethyl]phenyl]ethyl]-3-nitrobenzonitrile
CID 100805637
4-cyano-2-(difluoromethyl)-6-nitrobenzenesulfonyl chloride
CID 118833910
4-amino-3-nitrobenzonitrile
CID 595901
4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzonitrile
CID 171881893
sodium 3-nitro-4-sulfanylbenzonitrile
CID 23676650
4-(1-hydroxy-2-morpholin-4-ylethyl)-3-nitrobenzonitrile
CID 175150111
4-chloro-3-nitrobenzonitrile;ethane
CID 143546279
3-amino-4-nitrobenzonitrile
CID 11491982
3-nitro-4-(2,2,3,3-tetrafluoropropylamino)benzonitrile
CID 106293770

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-3-nitrobenzonitrile?
The IUPAC name of 4-(difluoromethyl)-3-nitrobenzonitrile (CID 96536478) is 4-(difluoromethyl)-3-nitrobenzonitrile.
What is the SMILES notation for 4-(difluoromethyl)-3-nitrobenzonitrile?
The canonical SMILES for 4-(difluoromethyl)-3-nitrobenzonitrile is N#Cc1ccc(C(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(difluoromethyl)-3-nitrobenzonitrile?
The InChIKey is CNAQUAJHRUXPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F2N2O2/c9-8(10)6-2-1-5(4-11)3-7(6)12(13)14/h1-3,8H.
What are the key properties of 4-(difluoromethyl)-3-nitrobenzonitrile?
4-(difluoromethyl)-3-nitrobenzonitrile has a molecular weight of 198.13 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-3-nitrobenzonitrile is sourced from PubChem (CID 96536478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).