2-(3-fluoroanilino)-4,4-dimethylpentanenitrile

C13H17FN2 — CID 62952128

IUPAC2-(3-fluoroanilino)-4,4-dimethylpentanenitrile
SMILESCC(C)(C)CC(C#N)Nc1cccc(F)c1
InChIInChI=1S/C13H17FN2/c1-13(2,3)8-12(9-15)16-11-6-4-5-10(14)7-11/h4-7,12,16H,8H2,1-3H3
InChIKeyPAUXTKIHVCPIQX-UHFFFAOYSA-N
MW220.29 g/mol
LogP3.57
Rot. Bonds3

About 2-(3-fluoroanilino)-4,4-dimethylpentanenitrile

2-(3-fluoroanilino)-4,4-dimethylpentanenitrile (PubChem CID 62952128) has the molecular formula C13H17FN2 and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-(3-fluoroanilino)-4,4-dimethylpentanenitrile.

Molecular Properties

Compound Name2-(3-fluoroanilino)-4,4-dimethylpentanenitrile
PubChem CID62952128
Molecular FormulaC13H17FN2
Molecular Weight220.29 g/mol
Exact Mass220.14
IUPAC Name2-(3-fluoroanilino)-4,4-dimethylpentanenitrile
SMILESCC(C)(C)CC(C#N)Nc1cccc(F)c1
InChIInChI=1S/C13H17FN2/c1-13(2,3)8-12(9-15)16-11-6-4-5-10(14)7-11/h4-7,12,16H,8H2,1-3H3
InChIKeyPAUXTKIHVCPIQX-UHFFFAOYSA-N
XLogP3.57
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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

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Related Compounds

3-cyano-3-(3-fluoroanilino)-N-methylpropanamide
CID 66428420
2-(3-fluoroanilino)-4,4-dimethylpentanamide
CID 55156390
2-(3-fluoroanilino)-4-methoxy-3-methylbutanenitrile
CID 116501909
1-(1-cyanopropyl)-3-(3-fluorophenyl)urea
CID 61124603
2-(2-chlorophenyl)-2-(3-fluoroanilino)acetonitrile
CID 54886838
(2R)-2-(3-fluoroanilino)-2-(2,4,6-trifluorophenyl)acetonitrile
CID 129394744
2-[cyano-(3-fluoroanilino)methyl]benzonitrile
CID 107936311
5-(3-fluoroanilino)-2,2-dimethylpentanenitrile
CID 65256904
2-(3,5-dimethoxyphenyl)-2-(3-fluoroanilino)acetonitrile
CID 60990264
2-(3-fluoroanilino)-2-[3-(trifluoromethyl)phenyl]acetonitrile
CID 60990310
2-(3-fluoroanilino)-2-methylpentanenitrile
CID 60990230
N-(dichloromethyl)-3-fluoroaniline
CID 174909266

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoroanilino)-4,4-dimethylpentanenitrile?
The IUPAC name of 2-(3-fluoroanilino)-4,4-dimethylpentanenitrile (CID 62952128) is 2-(3-fluoroanilino)-4,4-dimethylpentanenitrile.
What is the SMILES notation for 2-(3-fluoroanilino)-4,4-dimethylpentanenitrile?
The canonical SMILES for 2-(3-fluoroanilino)-4,4-dimethylpentanenitrile is CC(C)(C)CC(C#N)Nc1cccc(F)c1.
What is the InChIKey of 2-(3-fluoroanilino)-4,4-dimethylpentanenitrile?
The InChIKey is PAUXTKIHVCPIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2/c1-13(2,3)8-12(9-15)16-11-6-4-5-10(14)7-11/h4-7,12,16H,8H2,1-3H3.
What are the key properties of 2-(3-fluoroanilino)-4,4-dimethylpentanenitrile?
2-(3-fluoroanilino)-4,4-dimethylpentanenitrile has a molecular weight of 220.29 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoroanilino)-4,4-dimethylpentanenitrile is sourced from PubChem (CID 62952128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).