4-[methyl(1,1,2,2,2-pentafluoroethyl)amino]benzonitrile

C10H7F5N2 — CID 118086708

IUPAC4-[methyl(1,1,2,2,2-pentafluoroethyl)amino]benzonitrile
SMILESCN(c1ccc(C#N)cc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H7F5N2/c1-17(10(14,15)9(11,12)13)8-4-2-7(6-16)3-5-8/h2-5H,1H3
InChIKeyMYICALTVAUGIBF-UHFFFAOYSA-N
MW250.17 g/mol
LogP3.15
Rot. Bonds2

About 4-[methyl(1,1,2,2,2-pentafluoroethyl)amino]benzonitrile

4-[methyl(1,1,2,2,2-pentafluoroethyl)amino]benzonitrile (PubChem CID 118086708) has the molecular formula C10H7F5N2 and a molecular weight of 250.17 g/mol. Its IUPAC name is 4-[methyl(1,1,2,2,2-pentafluoroethyl)amino]benzonitrile.

Molecular Properties

Compound Name4-[methyl(1,1,2,2,2-pentafluoroethyl)amino]benzonitrile
PubChem CID118086708
Molecular FormulaC10H7F5N2
Molecular Weight250.17 g/mol
Exact Mass250.05
IUPAC Name4-[methyl(1,1,2,2,2-pentafluoroethyl)amino]benzonitrile
SMILESCN(c1ccc(C#N)cc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H7F5N2/c1-17(10(14,15)9(11,12)13)8-4-2-7(6-16)3-5-8/h2-5H,1H3
InChIKeyMYICALTVAUGIBF-UHFFFAOYSA-N
XLogP3.15
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.17
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-cyano-N-methylanilino)-2-methylpropanoic acid
CID 62819086
(Z)-[4-cyano-N-(1,1,2,2,2-pentafluoroethyl)anilino]-oxido-oxidoiminoazanium
CID 135962649
4-[(3-amino-1,1,1-trifluoropropan-2-yl)-methylamino]benzonitrile
CID 62971465
4-[2-(4-cyano-N-methylanilino)ethyl-methylamino]benzonitrile
CID 46837999
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-(1,1-difluoroethyl)benzonitrile
CID 67181521
4-(N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-4-cyanoanilino)benzonitrile
CID 102267120
4-[bis(trimethylsilyl)amino]benzonitrile
CID 66606543
4-(4-cyano-N-ethylanilino)benzonitrile
CID 102137566
N-(4-cyanophenyl)-2-hydroxy-N,2-dimethylpropanamide
CID 103429961
4-[2-hydroxyethyl(methyl)amino]benzonitrile
CID 10261613
4-[4-[4-[4-[4-(4-cyanophenyl)phenyl]-N-[4-[4-(4-cyanophenyl)phenyl]phenyl]anilino]phenyl]phenyl]benzonitrile
CID 122213213

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(1,1,2,2,2-pentafluoroethyl)amino]benzonitrile?
The IUPAC name of 4-[methyl(1,1,2,2,2-pentafluoroethyl)amino]benzonitrile (CID 118086708) is 4-[methyl(1,1,2,2,2-pentafluoroethyl)amino]benzonitrile.
What is the SMILES notation for 4-[methyl(1,1,2,2,2-pentafluoroethyl)amino]benzonitrile?
The canonical SMILES for 4-[methyl(1,1,2,2,2-pentafluoroethyl)amino]benzonitrile is CN(c1ccc(C#N)cc1)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-[methyl(1,1,2,2,2-pentafluoroethyl)amino]benzonitrile?
The InChIKey is MYICALTVAUGIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F5N2/c1-17(10(14,15)9(11,12)13)8-4-2-7(6-16)3-5-8/h2-5H,1H3.
What are the key properties of 4-[methyl(1,1,2,2,2-pentafluoroethyl)amino]benzonitrile?
4-[methyl(1,1,2,2,2-pentafluoroethyl)amino]benzonitrile has a molecular weight of 250.17 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(1,1,2,2,2-pentafluoroethyl)amino]benzonitrile is sourced from PubChem (CID 118086708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).