5-[(3,4-difluorophenyl)methylamino]-2-nitrobenzonitrile

C14H9F2N3O2 — CID 115500262

IUPAC5-[(3,4-difluorophenyl)methylamino]-2-nitrobenzonitrile
SMILESN#Cc1cc(NCc2ccc(F)c(F)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H9F2N3O2/c15-12-3-1-9(5-13(12)16)8-18-11-2-4-14(19(20)21)10(6-11)7-17/h1-6,18H,8H2
InChIKeyFNJSZJSLPPGGIC-UHFFFAOYSA-N
MW289.24 g/mol
LogP3.36
Rot. Bonds4

About 5-[(3,4-difluorophenyl)methylamino]-2-nitrobenzonitrile

5-[(3,4-difluorophenyl)methylamino]-2-nitrobenzonitrile (PubChem CID 115500262) has the molecular formula C14H9F2N3O2 and a molecular weight of 289.24 g/mol. Its IUPAC name is 5-[(3,4-difluorophenyl)methylamino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[(3,4-difluorophenyl)methylamino]-2-nitrobenzonitrile
PubChem CID115500262
Molecular FormulaC14H9F2N3O2
Molecular Weight289.24 g/mol
Exact Mass289.07
IUPAC Name5-[(3,4-difluorophenyl)methylamino]-2-nitrobenzonitrile
SMILESN#Cc1cc(NCc2ccc(F)c(F)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H9F2N3O2/c15-12-3-1-9(5-13(12)16)8-18-11-2-4-14(19(20)21)10(6-11)7-17/h1-6,18H,8H2
InChIKeyFNJSZJSLPPGGIC-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

5-[(3-fluoro-4-methoxyphenyl)methylamino]-2-nitrobenzonitrile
CID 75508443
3-bromo-N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 82861601
1-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749175
5-[(3-cyanophenyl)methylamino]-2-nitrobenzonitrile
CID 115500175
N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 43425353
2-fluoro-5-[(4-methyl-3-nitroanilino)methyl]benzonitrile
CID 107936143
N-[(3,4-difluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 43425317
6-[(3,4-difluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471499
N-[(4-chloro-3-nitrophenyl)methyl]-3,4-difluoroaniline
CID 81301254
2-nitro-5-(1,2-oxazol-5-ylmethylamino)benzonitrile
CID 106417672
5-bromo-N-[(3,4-difluorophenyl)methyl]-2-nitroaniline
CID 24903008
3-bromo-N-[(4-bromo-3-fluorophenyl)methyl]-4-nitroaniline
CID 82862201

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-difluorophenyl)methylamino]-2-nitrobenzonitrile?
The IUPAC name of 5-[(3,4-difluorophenyl)methylamino]-2-nitrobenzonitrile (CID 115500262) is 5-[(3,4-difluorophenyl)methylamino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[(3,4-difluorophenyl)methylamino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[(3,4-difluorophenyl)methylamino]-2-nitrobenzonitrile is N#Cc1cc(NCc2ccc(F)c(F)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[(3,4-difluorophenyl)methylamino]-2-nitrobenzonitrile?
The InChIKey is FNJSZJSLPPGGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2N3O2/c15-12-3-1-9(5-13(12)16)8-18-11-2-4-14(19(20)21)10(6-11)7-17/h1-6,18H,8H2.
What are the key properties of 5-[(3,4-difluorophenyl)methylamino]-2-nitrobenzonitrile?
5-[(3,4-difluorophenyl)methylamino]-2-nitrobenzonitrile 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 5-[(3,4-difluorophenyl)methylamino]-2-nitrobenzonitrile is sourced from PubChem (CID 115500262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).