5-fluoro-2-[(3,4,5-trifluorophenyl)methylamino]benzonitrile

C14H8F4N2 — CID 82014691

IUPAC5-fluoro-2-[(3,4,5-trifluorophenyl)methylamino]benzonitrile
SMILESN#Cc1cc(F)ccc1NCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H8F4N2/c15-10-1-2-13(9(5-10)6-19)20-7-8-3-11(16)14(18)12(17)4-8/h1-5,20H,7H2
InChIKeyBIOMFPGLFACGPN-UHFFFAOYSA-N
MW280.22 g/mol
LogP3.73
Rot. Bonds3

About 5-fluoro-2-[(3,4,5-trifluorophenyl)methylamino]benzonitrile

5-fluoro-2-[(3,4,5-trifluorophenyl)methylamino]benzonitrile (PubChem CID 82014691) has the molecular formula C14H8F4N2 and a molecular weight of 280.22 g/mol. Its IUPAC name is 5-fluoro-2-[(3,4,5-trifluorophenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[(3,4,5-trifluorophenyl)methylamino]benzonitrile
PubChem CID82014691
Molecular FormulaC14H8F4N2
Molecular Weight280.22 g/mol
Exact Mass280.06
IUPAC Name5-fluoro-2-[(3,4,5-trifluorophenyl)methylamino]benzonitrile
SMILESN#Cc1cc(F)ccc1NCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H8F4N2/c15-10-1-2-13(9(5-10)6-19)20-7-8-3-11(16)14(18)12(17)4-8/h1-5,20H,7H2
InChIKeyBIOMFPGLFACGPN-UHFFFAOYSA-N
XLogP3.73
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.22
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chloro-3-fluorophenyl)methylamino]-5-fluorobenzonitrile
CID 82012960
5-fluoro-2-[(3-fluoro-4-hydroxyphenyl)methylamino]benzonitrile
CID 103703300
2-[[4-(2-aminoethyl)phenyl]methylamino]-5-fluorobenzonitrile
CID 63674991
2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-5-fluorobenzonitrile
CID 133411353
2-[(3-aminophenyl)methylamino]-5-fluorobenzonitrile
CID 63674317
5-fluoro-2-[(3-fluoro-5-nitrophenyl)methylamino]benzonitrile
CID 115980553
2-(2,3-dihydro-1H-inden-5-ylmethylamino)-5-fluorobenzonitrile
CID 79034163
3-[(2-cyano-4-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 79034004
[4-[(2-cyano-4-fluoroanilino)methyl]phenyl]methanesulfonamide
CID 75374034
5-fluoro-2-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 82015763
5-fluoro-2-(2,3,5,6-tetrafluoroanilino)benzonitrile
CID 107644805
2-[(3-bromo-4-methoxyphenyl)methylamino]-5-fluorobenzonitrile
CID 79034247

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(3,4,5-trifluorophenyl)methylamino]benzonitrile?
The IUPAC name of 5-fluoro-2-[(3,4,5-trifluorophenyl)methylamino]benzonitrile (CID 82014691) is 5-fluoro-2-[(3,4,5-trifluorophenyl)methylamino]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[(3,4,5-trifluorophenyl)methylamino]benzonitrile?
The canonical SMILES for 5-fluoro-2-[(3,4,5-trifluorophenyl)methylamino]benzonitrile is N#Cc1cc(F)ccc1NCc1cc(F)c(F)c(F)c1.
What is the InChIKey of 5-fluoro-2-[(3,4,5-trifluorophenyl)methylamino]benzonitrile?
The InChIKey is BIOMFPGLFACGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F4N2/c15-10-1-2-13(9(5-10)6-19)20-7-8-3-11(16)14(18)12(17)4-8/h1-5,20H,7H2.
What are the key properties of 5-fluoro-2-[(3,4,5-trifluorophenyl)methylamino]benzonitrile?
5-fluoro-2-[(3,4,5-trifluorophenyl)methylamino]benzonitrile has a molecular weight of 280.22 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(3,4,5-trifluorophenyl)methylamino]benzonitrile is sourced from PubChem (CID 82014691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).