5-(3-fluoroanilino)-2,2-dimethylpentanenitrile

C13H17FN2 — CID 65256904

IUPAC5-(3-fluoroanilino)-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCNc1cccc(F)c1
InChIInChI=1S/C13H17FN2/c1-13(2,10-15)7-4-8-16-12-6-3-5-11(14)9-12/h3,5-6,9,16H,4,7-8H2,1-2H3
InChIKeyQUMOYUDCVQMWLF-UHFFFAOYSA-N
MW220.29 g/mol
LogP3.57
Rot. Bonds5

About 5-(3-fluoroanilino)-2,2-dimethylpentanenitrile

5-(3-fluoroanilino)-2,2-dimethylpentanenitrile (PubChem CID 65256904) has the molecular formula C13H17FN2 and a molecular weight of 220.29 g/mol. Its IUPAC name is 5-(3-fluoroanilino)-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(3-fluoroanilino)-2,2-dimethylpentanenitrile
PubChem CID65256904
Molecular FormulaC13H17FN2
Molecular Weight220.29 g/mol
Exact Mass220.14
IUPAC Name5-(3-fluoroanilino)-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCNc1cccc(F)c1
InChIInChI=1S/C13H17FN2/c1-13(2,10-15)7-4-8-16-12-6-3-5-11(14)9-12/h3,5-6,9,16H,4,7-8H2,1-2H3
InChIKeyQUMOYUDCVQMWLF-UHFFFAOYSA-N
XLogP3.57
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-anilino-2,2-dimethylpentanenitrile
CID 65256464
5-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylpentanenitrile
CID 65253932
6-(3,4-difluoroanilino)-2,2-dimethylhexanenitrile
CID 106708998
5-(3-fluorophenoxy)-2,2-dimethylpentanenitrile
CID 65255391
6-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile
CID 106709481
2-chloro-4-[(4-cyano-4-methylpentyl)amino]benzonitrile
CID 65254563
5-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]anilino]-2,2-dimethylpentanenitrile
CID 75381843
2-(3-fluoroanilino)-2-methylpentanenitrile
CID 60990230
6-(2,6-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile
CID 106709544
6-(3-fluoro-N-methylanilino)-2,2-dimethylhexanenitrile
CID 106709977
4-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylbutanenitrile
CID 65248124
5-(4-bromo-3,5-dimethylanilino)-2,2-dimethylpentanenitrile
CID 103579712

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoroanilino)-2,2-dimethylpentanenitrile?
The IUPAC name of 5-(3-fluoroanilino)-2,2-dimethylpentanenitrile (CID 65256904) is 5-(3-fluoroanilino)-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-(3-fluoroanilino)-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-(3-fluoroanilino)-2,2-dimethylpentanenitrile is CC(C)(C#N)CCCNc1cccc(F)c1.
What is the InChIKey of 5-(3-fluoroanilino)-2,2-dimethylpentanenitrile?
The InChIKey is QUMOYUDCVQMWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2/c1-13(2,10-15)7-4-8-16-12-6-3-5-11(14)9-12/h3,5-6,9,16H,4,7-8H2,1-2H3.
What are the key properties of 5-(3-fluoroanilino)-2,2-dimethylpentanenitrile?
5-(3-fluoroanilino)-2,2-dimethylpentanenitrile has a molecular weight of 220.29 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoroanilino)-2,2-dimethylpentanenitrile is sourced from PubChem (CID 65256904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).