4-[(2,3,5,6-tetrafluoroanilino)methyl]benzonitrile

C14H8F4N2 — CID 107643632

IUPAC4-[(2,3,5,6-tetrafluoroanilino)methyl]benzonitrile
SMILESN#Cc1ccc(CNc2c(F)c(F)cc(F)c2F)cc1
InChIInChI=1S/C14H8F4N2/c15-10-5-11(16)13(18)14(12(10)17)20-7-9-3-1-8(6-19)2-4-9/h1-5,20H,7H2
InChIKeyOFSSHQKFTVECGX-UHFFFAOYSA-N
MW280.22 g/mol
LogP3.73
Rot. Bonds3

About 4-[(2,3,5,6-tetrafluoroanilino)methyl]benzonitrile

4-[(2,3,5,6-tetrafluoroanilino)methyl]benzonitrile (PubChem CID 107643632) has the molecular formula C14H8F4N2 and a molecular weight of 280.22 g/mol. Its IUPAC name is 4-[(2,3,5,6-tetrafluoroanilino)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(2,3,5,6-tetrafluoroanilino)methyl]benzonitrile
PubChem CID107643632
Molecular FormulaC14H8F4N2
Molecular Weight280.22 g/mol
Exact Mass280.06
IUPAC Name4-[(2,3,5,6-tetrafluoroanilino)methyl]benzonitrile
SMILESN#Cc1ccc(CNc2c(F)c(F)cc(F)c2F)cc1
InChIInChI=1S/C14H8F4N2/c15-10-5-11(16)13(18)14(12(10)17)20-7-9-3-1-8(6-19)2-4-9/h1-5,20H,7H2
InChIKeyOFSSHQKFTVECGX-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_1', 'substructure': 'N/A'}

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Related Compounds

4-[[(3,4,5-trifluorophenyl)methylamino]methyl]benzonitrile
CID 63052744
2,3,5,6-tetrafluoro-N-[(4-iodophenyl)methyl]aniline
CID 107644269
4-[(2,3-difluoro-6-nitroanilino)methyl]benzonitrile
CID 62531435
N-[[4-(difluoromethyl)phenyl]methyl]-2,3,5,6-tetrafluoroaniline
CID 107643770
4-[(4-chlorophenyl)methylamino]-3,5-difluorobenzonitrile
CID 78981100
2,3,5,6-tetrafluoro-N-[(4-nitrophenyl)methyl]aniline
CID 107643575
4-[(2,3,5,6-tetrafluoroanilino)methyl]pyridine-2-carbonitrile
CID 107644287
4-[(4-fluorophenyl)methylamino]benzonitrile
CID 22353725
4-[(4-cyano-2,6-difluoroanilino)methyl]-N-methylbenzenesulfonamide
CID 51101942
4-[[(5-chloro-3-fluoro-2-pyridinyl)amino]methyl]benzonitrile
CID 79727723
4-[(2-amino-5-fluoro-4-iodoanilino)methyl]benzonitrile
CID 66102073
4-[(2-amino-5-fluoroanilino)methyl]benzonitrile
CID 62377489

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3,5,6-tetrafluoroanilino)methyl]benzonitrile?
The IUPAC name of 4-[(2,3,5,6-tetrafluoroanilino)methyl]benzonitrile (CID 107643632) is 4-[(2,3,5,6-tetrafluoroanilino)methyl]benzonitrile.
What is the SMILES notation for 4-[(2,3,5,6-tetrafluoroanilino)methyl]benzonitrile?
The canonical SMILES for 4-[(2,3,5,6-tetrafluoroanilino)methyl]benzonitrile is N#Cc1ccc(CNc2c(F)c(F)cc(F)c2F)cc1.
What is the InChIKey of 4-[(2,3,5,6-tetrafluoroanilino)methyl]benzonitrile?
The InChIKey is OFSSHQKFTVECGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F4N2/c15-10-5-11(16)13(18)14(12(10)17)20-7-9-3-1-8(6-19)2-4-9/h1-5,20H,7H2.
What are the key properties of 4-[(2,3,5,6-tetrafluoroanilino)methyl]benzonitrile?
4-[(2,3,5,6-tetrafluoroanilino)methyl]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 4-[(2,3,5,6-tetrafluoroanilino)methyl]benzonitrile is sourced from PubChem (CID 107643632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).