4-[(2,3-difluoro-6-nitroanilino)methyl]benzonitrile

C14H9F2N3O2 — CID 62531435

IUPAC4-[(2,3-difluoro-6-nitroanilino)methyl]benzonitrile
SMILESN#Cc1ccc(CNc2c([N+](=O)[O-])ccc(F)c2F)cc1
InChIInChI=1S/C14H9F2N3O2/c15-11-5-6-12(19(20)21)14(13(11)16)18-8-10-3-1-9(7-17)2-4-10/h1-6,18H,8H2
InChIKeyWGXJZQLVIQUAMW-UHFFFAOYSA-N
MW289.24 g/mol
LogP3.36
Rot. Bonds4

About 4-[(2,3-difluoro-6-nitroanilino)methyl]benzonitrile

4-[(2,3-difluoro-6-nitroanilino)methyl]benzonitrile (PubChem CID 62531435) has the molecular formula C14H9F2N3O2 and a molecular weight of 289.24 g/mol. Its IUPAC name is 4-[(2,3-difluoro-6-nitroanilino)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(2,3-difluoro-6-nitroanilino)methyl]benzonitrile
PubChem CID62531435
Molecular FormulaC14H9F2N3O2
Molecular Weight289.24 g/mol
Exact Mass289.07
IUPAC Name4-[(2,3-difluoro-6-nitroanilino)methyl]benzonitrile
SMILESN#Cc1ccc(CNc2c([N+](=O)[O-])ccc(F)c2F)cc1
InChIInChI=1S/C14H9F2N3O2/c15-11-5-6-12(19(20)21)14(13(11)16)18-8-10-3-1-9(7-17)2-4-10/h1-6,18H,8H2
InChIKeyWGXJZQLVIQUAMW-UHFFFAOYSA-N
XLogP3.36
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 53.36
H-Bond Donors ≤ 51
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

4-[(2-chloro-6-nitroanilino)methyl]benzonitrile
CID 62084426
4-[(2,3,5,6-tetrafluoroanilino)methyl]benzonitrile
CID 107643632
4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]benzonitrile
CID 66101217
4-[(2-nitroanilino)methyl]benzonitrile
CID 43718158
N-[(3-bromophenyl)methyl]-2,3-difluoro-6-nitroaniline
CID 62534010
2-fluoro-5-[(2-fluoro-6-nitroanilino)methyl]benzonitrile
CID 107936238
2,3,5,6-tetrafluoro-N-[(4-nitrophenyl)methyl]aniline
CID 107643575
4-[(3-bromo-4-nitroanilino)methyl]benzonitrile
CID 82862348
2,3,4-trifluoro-N-[(4-nitrophenyl)methyl]aniline
CID 28574355
N-[(2-bromophenyl)methyl]-2,3-difluoro-6-nitroaniline
CID 62534012
3-[(4-aminophenyl)methylamino]-4-nitrobenzonitrile
CID 116650491
4-[(2,4-dimethyl-5-nitroanilino)methyl]benzonitrile
CID 115575504

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-difluoro-6-nitroanilino)methyl]benzonitrile?
The IUPAC name of 4-[(2,3-difluoro-6-nitroanilino)methyl]benzonitrile (CID 62531435) is 4-[(2,3-difluoro-6-nitroanilino)methyl]benzonitrile.
What is the SMILES notation for 4-[(2,3-difluoro-6-nitroanilino)methyl]benzonitrile?
The canonical SMILES for 4-[(2,3-difluoro-6-nitroanilino)methyl]benzonitrile is N#Cc1ccc(CNc2c([N+](=O)[O-])ccc(F)c2F)cc1.
What is the InChIKey of 4-[(2,3-difluoro-6-nitroanilino)methyl]benzonitrile?
The InChIKey is WGXJZQLVIQUAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2N3O2/c15-11-5-6-12(19(20)21)14(13(11)16)18-8-10-3-1-9(7-17)2-4-10/h1-6,18H,8H2.
What are the key properties of 4-[(2,3-difluoro-6-nitroanilino)methyl]benzonitrile?
4-[(2,3-difluoro-6-nitroanilino)methyl]benzonitrile has a molecular weight of 289.24 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-difluoro-6-nitroanilino)methyl]benzonitrile is sourced from PubChem (CID 62531435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).