3,5-difluoro-4-[(3-nitroanilino)methyl]benzonitrile

C14H9F2N3O2 — CID 107037928

IUPAC3,5-difluoro-4-[(3-nitroanilino)methyl]benzonitrile
SMILESN#Cc1cc(F)c(CNc2cccc([N+](=O)[O-])c2)c(F)c1
InChIInChI=1S/C14H9F2N3O2/c15-13-4-9(7-17)5-14(16)12(13)8-18-10-2-1-3-11(6-10)19(20)21/h1-6,18H,8H2
InChIKeySUIPJEIVHJHKBL-UHFFFAOYSA-N
MW289.24 g/mol
LogP3.36
Rot. Bonds4

About 3,5-difluoro-4-[(3-nitroanilino)methyl]benzonitrile

3,5-difluoro-4-[(3-nitroanilino)methyl]benzonitrile (PubChem CID 107037928) has the molecular formula C14H9F2N3O2 and a molecular weight of 289.24 g/mol. Its IUPAC name is 3,5-difluoro-4-[(3-nitroanilino)methyl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[(3-nitroanilino)methyl]benzonitrile
PubChem CID107037928
Molecular FormulaC14H9F2N3O2
Molecular Weight289.24 g/mol
Exact Mass289.07
IUPAC Name3,5-difluoro-4-[(3-nitroanilino)methyl]benzonitrile
SMILESN#Cc1cc(F)c(CNc2cccc([N+](=O)[O-])c2)c(F)c1
InChIInChI=1S/C14H9F2N3O2/c15-13-4-9(7-17)5-14(16)12(13)8-18-10-2-1-3-11(6-10)19(20)21/h1-6,18H,8H2
InChIKeySUIPJEIVHJHKBL-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-[(3-ethynylanilino)methyl]-3,5-difluorobenzonitrile
CID 107037418
3-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 9274128
N-[(3,4-difluorophenyl)methyl]-3-nitroaniline
CID 43425288
N-[(2,6-difluorophenyl)methyl]-2-fluoro-5-nitroaniline
CID 43719047
4-[(4-cyano-2,6-difluorophenyl)methylamino]benzamide
CID 107037509
4-[(4-bromo-3-methylanilino)methyl]-3,5-difluorobenzonitrile
CID 107037499
3-(3-nitroanilino)propan-1-ol
CID 13409919
3-(3-nitroanilino)propanal
CID 174734242
N-[(4-tert-butylphenyl)methyl]-3-nitroaniline
CID 43425281
3-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 43717912
3-(3-nitroanilino)propanoic acid
CID 3428930
N-[(2,6-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334655

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(3-nitroanilino)methyl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[(3-nitroanilino)methyl]benzonitrile (CID 107037928) is 3,5-difluoro-4-[(3-nitroanilino)methyl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[(3-nitroanilino)methyl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[(3-nitroanilino)methyl]benzonitrile is N#Cc1cc(F)c(CNc2cccc([N+](=O)[O-])c2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-[(3-nitroanilino)methyl]benzonitrile?
The InChIKey is SUIPJEIVHJHKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2N3O2/c15-13-4-9(7-17)5-14(16)12(13)8-18-10-2-1-3-11(6-10)19(20)21/h1-6,18H,8H2.
What are the key properties of 3,5-difluoro-4-[(3-nitroanilino)methyl]benzonitrile?
3,5-difluoro-4-[(3-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 3,5-difluoro-4-[(3-nitroanilino)methyl]benzonitrile is sourced from PubChem (CID 107037928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).