5-methyl-2-(2,3,4,5,6-pentafluoroanilino)benzonitrile

C14H7F5N2 — CID 107927707

IUPAC5-methyl-2-(2,3,4,5,6-pentafluoroanilino)benzonitrile
SMILESCc1ccc(Nc2c(F)c(F)c(F)c(F)c2F)c(C#N)c1
InChIInChI=1S/C14H7F5N2/c1-6-2-3-8(7(4-6)5-20)21-14-12(18)10(16)9(15)11(17)13(14)19/h2-4,21H,1H3
InChIKeyKNYJTQBDPQTPGE-UHFFFAOYSA-N
MW298.21 g/mol
LogP4.31
Rot. Bonds2

About 5-methyl-2-(2,3,4,5,6-pentafluoroanilino)benzonitrile

5-methyl-2-(2,3,4,5,6-pentafluoroanilino)benzonitrile (PubChem CID 107927707) has the molecular formula C14H7F5N2 and a molecular weight of 298.21 g/mol. Its IUPAC name is 5-methyl-2-(2,3,4,5,6-pentafluoroanilino)benzonitrile.

Molecular Properties

Compound Name5-methyl-2-(2,3,4,5,6-pentafluoroanilino)benzonitrile
PubChem CID107927707
Molecular FormulaC14H7F5N2
Molecular Weight298.21 g/mol
Exact Mass298.05
IUPAC Name5-methyl-2-(2,3,4,5,6-pentafluoroanilino)benzonitrile
SMILESCc1ccc(Nc2c(F)c(F)c(F)c(F)c2F)c(C#N)c1
InChIInChI=1S/C14H7F5N2/c1-6-2-3-8(7(4-6)5-20)21-14-12(18)10(16)9(15)11(17)13(14)19/h2-4,21H,1H3
InChIKeyKNYJTQBDPQTPGE-UHFFFAOYSA-N
XLogP4.31
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dimethylanilino)-5-methylbenzonitrile
CID 107926938
2-(2-chloro-4-fluoroanilino)-5-methylbenzonitrile
CID 107927006
5-fluoro-2-(2,3,5,6-tetrafluoroanilino)benzonitrile
CID 107644805
2-(2-cyano-4-methylanilino)-3-methoxybenzonitrile
CID 107927968
2-(4-bromo-5-fluoro-2-methylanilino)-5-methylbenzonitrile
CID 107927887
2-(3,4-dimethylanilino)-5-methylbenzonitrile
CID 107926959
2-(2-fluoro-5-methoxyanilino)-5-methylbenzonitrile
CID 107927648
2-(2-amino-4-methylanilino)-5-fluorobenzonitrile
CID 82013404
2-(2,2-dimethylhydrazinyl)-5-methylbenzonitrile
CID 107927736
5-methyl-2-[2-(trifluoromethyl)anilino]benzonitrile
CID 107926853
2-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-5-methylbenzonitrile
CID 107927574
5-amino-2-(2,6-difluoro-3-methylanilino)benzonitrile
CID 82815807

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(2,3,4,5,6-pentafluoroanilino)benzonitrile?
The IUPAC name of 5-methyl-2-(2,3,4,5,6-pentafluoroanilino)benzonitrile (CID 107927707) is 5-methyl-2-(2,3,4,5,6-pentafluoroanilino)benzonitrile.
What is the SMILES notation for 5-methyl-2-(2,3,4,5,6-pentafluoroanilino)benzonitrile?
The canonical SMILES for 5-methyl-2-(2,3,4,5,6-pentafluoroanilino)benzonitrile is Cc1ccc(Nc2c(F)c(F)c(F)c(F)c2F)c(C#N)c1.
What is the InChIKey of 5-methyl-2-(2,3,4,5,6-pentafluoroanilino)benzonitrile?
The InChIKey is KNYJTQBDPQTPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F5N2/c1-6-2-3-8(7(4-6)5-20)21-14-12(18)10(16)9(15)11(17)13(14)19/h2-4,21H,1H3.
What are the key properties of 5-methyl-2-(2,3,4,5,6-pentafluoroanilino)benzonitrile?
5-methyl-2-(2,3,4,5,6-pentafluoroanilino)benzonitrile has a molecular weight of 298.21 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(2,3,4,5,6-pentafluoroanilino)benzonitrile is sourced from PubChem (CID 107927707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).