5-fluoro-2-[(3-fluoro-5-nitrophenyl)methylamino]benzonitrile

C14H9F2N3O2 — CID 115980553

IUPAC5-fluoro-2-[(3-fluoro-5-nitrophenyl)methylamino]benzonitrile
SMILESN#Cc1cc(F)ccc1NCc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H9F2N3O2/c15-11-1-2-14(10(5-11)7-17)18-8-9-3-12(16)6-13(4-9)19(20)21/h1-6,18H,8H2
InChIKeyPCJHHNWLZLDLBN-UHFFFAOYSA-N
MW289.24 g/mol
LogP3.36
Rot. Bonds4

About 5-fluoro-2-[(3-fluoro-5-nitrophenyl)methylamino]benzonitrile

5-fluoro-2-[(3-fluoro-5-nitrophenyl)methylamino]benzonitrile (PubChem CID 115980553) has the molecular formula C14H9F2N3O2 and a molecular weight of 289.24 g/mol. Its IUPAC name is 5-fluoro-2-[(3-fluoro-5-nitrophenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[(3-fluoro-5-nitrophenyl)methylamino]benzonitrile
PubChem CID115980553
Molecular FormulaC14H9F2N3O2
Molecular Weight289.24 g/mol
Exact Mass289.07
IUPAC Name5-fluoro-2-[(3-fluoro-5-nitrophenyl)methylamino]benzonitrile
SMILESN#Cc1cc(F)ccc1NCc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H9F2N3O2/c15-11-1-2-14(10(5-11)7-17)18-8-9-3-12(16)6-13(4-9)19(20)21/h1-6,18H,8H2
InChIKeyPCJHHNWLZLDLBN-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

2-[(3-chloro-5-fluorophenyl)methylamino]-5-nitrobenzonitrile
CID 114452573
5-fluoro-2-[(3,4,5-trifluorophenyl)methylamino]benzonitrile
CID 82014691
4-bromo-2,3-dichloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 107788816
[4-[(2-cyano-4-fluoroanilino)methyl]phenyl]methanesulfonamide
CID 75374034
2-[(3-chloro-4-fluorophenyl)methylamino]-5-nitrobenzonitrile
CID 62531728
N-[(3-fluoro-5-nitrophenyl)methyl]-2,3-dimethylaniline
CID 115980289
5-bromo-2-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 115980452
2,6-dibromo-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 107598763
2-[[4-(2-aminoethyl)phenyl]methylamino]-5-fluorobenzonitrile
CID 63674991
2-[(3,4-dichlorophenyl)methylamino]-5-nitrobenzonitrile
CID 43742415
5-nitro-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzonitrile
CID 24623955
2,5-difluoro-N-[(4-nitrophenyl)methyl]aniline
CID 28574524

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(3-fluoro-5-nitrophenyl)methylamino]benzonitrile?
The IUPAC name of 5-fluoro-2-[(3-fluoro-5-nitrophenyl)methylamino]benzonitrile (CID 115980553) is 5-fluoro-2-[(3-fluoro-5-nitrophenyl)methylamino]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[(3-fluoro-5-nitrophenyl)methylamino]benzonitrile?
The canonical SMILES for 5-fluoro-2-[(3-fluoro-5-nitrophenyl)methylamino]benzonitrile is N#Cc1cc(F)ccc1NCc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 5-fluoro-2-[(3-fluoro-5-nitrophenyl)methylamino]benzonitrile?
The InChIKey is PCJHHNWLZLDLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2N3O2/c15-11-1-2-14(10(5-11)7-17)18-8-9-3-12(16)6-13(4-9)19(20)21/h1-6,18H,8H2.
What are the key properties of 5-fluoro-2-[(3-fluoro-5-nitrophenyl)methylamino]benzonitrile?
5-fluoro-2-[(3-fluoro-5-nitrophenyl)methylamino]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 5-fluoro-2-[(3-fluoro-5-nitrophenyl)methylamino]benzonitrile is sourced from PubChem (CID 115980553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).