2,2-dimethyl-4-(2,3,4,5,6-pentafluoroanilino)butanenitrile

C12H11F5N2 — CID 115564371

IUPAC2,2-dimethyl-4-(2,3,4,5,6-pentafluoroanilino)butanenitrile
SMILESCC(C)(C#N)CCNc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H11F5N2/c1-12(2,5-18)3-4-19-11-9(16)7(14)6(13)8(15)10(11)17/h19H,3-4H2,1-2H3
InChIKeyORTRTGJIVHQMSN-UHFFFAOYSA-N
MW278.22 g/mol
LogP3.73
Rot. Bonds4

About 2,2-dimethyl-4-(2,3,4,5,6-pentafluoroanilino)butanenitrile

2,2-dimethyl-4-(2,3,4,5,6-pentafluoroanilino)butanenitrile (PubChem CID 115564371) has the molecular formula C12H11F5N2 and a molecular weight of 278.22 g/mol. Its IUPAC name is 2,2-dimethyl-4-(2,3,4,5,6-pentafluoroanilino)butanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-(2,3,4,5,6-pentafluoroanilino)butanenitrile
PubChem CID115564371
Molecular FormulaC12H11F5N2
Molecular Weight278.22 g/mol
Exact Mass278.08
IUPAC Name2,2-dimethyl-4-(2,3,4,5,6-pentafluoroanilino)butanenitrile
SMILESCC(C)(C#N)CCNc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H11F5N2/c1-12(2,5-18)3-4-19-11-9(16)7(14)6(13)8(15)10(11)17/h19H,3-4H2,1-2H3
InChIKeyORTRTGJIVHQMSN-UHFFFAOYSA-N
XLogP3.73
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3,4,5,6-pentafluoroanilino)acetonitrile
CID 115564372
2,2-dimethyl-4-(methylamino)butanenitrile
CID 65247172
4-[(3-cyano-3-methylbutyl)amino]benzonitrile
CID 65249079
4-(4-chloroanilino)-2,2-dimethylbutanenitrile
CID 65249314
2,2-dimethyl-4-[4-(trifluoromethyl)anilino]butanenitrile
CID 65247134
4-(4-fluoro-2-methylanilino)-2,2-dimethylbutanenitrile
CID 65248851
4-[4-(dimethylamino)anilino]-2,2-dimethylbutanenitrile
CID 65248476
2,3,4,5,6-pentafluoro-N-(4,4,4-trifluorobutyl)aniline
CID 115520487
6-(2,6-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile
CID 106709544
5-anilino-2,2-dimethylpentanenitrile
CID 65256464
4-(3-fluoro-4-methoxyanilino)-2,2-dimethylbutanenitrile
CID 65248990
2,2-dimethyl-4-(4-propan-2-yloxyanilino)butanenitrile
CID 65249328

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(2,3,4,5,6-pentafluoroanilino)butanenitrile?
The IUPAC name of 2,2-dimethyl-4-(2,3,4,5,6-pentafluoroanilino)butanenitrile (CID 115564371) is 2,2-dimethyl-4-(2,3,4,5,6-pentafluoroanilino)butanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-(2,3,4,5,6-pentafluoroanilino)butanenitrile?
The canonical SMILES for 2,2-dimethyl-4-(2,3,4,5,6-pentafluoroanilino)butanenitrile is CC(C)(C#N)CCNc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,2-dimethyl-4-(2,3,4,5,6-pentafluoroanilino)butanenitrile?
The InChIKey is ORTRTGJIVHQMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5N2/c1-12(2,5-18)3-4-19-11-9(16)7(14)6(13)8(15)10(11)17/h19H,3-4H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-(2,3,4,5,6-pentafluoroanilino)butanenitrile?
2,2-dimethyl-4-(2,3,4,5,6-pentafluoroanilino)butanenitrile has a molecular weight of 278.22 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(2,3,4,5,6-pentafluoroanilino)butanenitrile is sourced from PubChem (CID 115564371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).