5-(2-fluoro-5-methylanilino)-4,4-dimethylpentanenitrile

C14H19FN2 — CID 113342585

IUPAC5-(2-fluoro-5-methylanilino)-4,4-dimethylpentanenitrile
SMILESCc1ccc(F)c(NCC(C)(C)CCC#N)c1
InChIInChI=1S/C14H19FN2/c1-11-5-6-12(15)13(9-11)17-10-14(2,3)7-4-8-16/h5-6,9,17H,4,7,10H2,1-3H3
InChIKeyUXQSGXZONDHUBG-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.88
Rot. Bonds5

About 5-(2-fluoro-5-methylanilino)-4,4-dimethylpentanenitrile

5-(2-fluoro-5-methylanilino)-4,4-dimethylpentanenitrile (PubChem CID 113342585) has the molecular formula C14H19FN2 and a molecular weight of 234.32 g/mol. Its IUPAC name is 5-(2-fluoro-5-methylanilino)-4,4-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(2-fluoro-5-methylanilino)-4,4-dimethylpentanenitrile
PubChem CID113342585
Molecular FormulaC14H19FN2
Molecular Weight234.32 g/mol
Exact Mass234.15
IUPAC Name5-(2-fluoro-5-methylanilino)-4,4-dimethylpentanenitrile
SMILESCc1ccc(F)c(NCC(C)(C)CCC#N)c1
InChIInChI=1S/C14H19FN2/c1-11-5-6-12(15)13(9-11)17-10-14(2,3)7-4-8-16/h5-6,9,17H,4,7,10H2,1-3H3
InChIKeyUXQSGXZONDHUBG-UHFFFAOYSA-N
XLogP3.88
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,4-dimethyl-5-(3-methylanilino)pentanenitrile
CID 115671109
5-(2,3-dimethylanilino)-4,4-dimethylpentanenitrile
CID 113346785
N-(3,3-dimethylbutyl)-2-fluoro-5-methylaniline
CID 60679773
1-(2-fluoro-5-methylanilino)-2-phenylpropan-2-ol
CID 62375666
2-(2,2-dimethylbutylamino)-4-methylbenzonitrile
CID 103461763
5-(2,4-dimethoxyanilino)-4,4-dimethylpentanenitrile
CID 115884039
5-[(1,5-dimethylpyrazol-3-yl)amino]-4,4-dimethylpentanenitrile
CID 115751673
5-[4-(difluoromethoxy)-3-fluoroanilino]-4,4-dimethylpentanenitrile
CID 115743231
4,4-dimethyl-5-[4-(trifluoromethyl)anilino]pentanenitrile
CID 115749443
2-fluoro-N-[(2-fluoro-5-methylphenyl)methyl]-5-methylaniline
CID 114053781
N-butyl-2-fluoro-5-methylaniline
CID 28877664
4,4-dimethyl-5-[2-(3-methylphenoxy)ethylamino]pentanenitrile
CID 115651546

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-5-methylanilino)-4,4-dimethylpentanenitrile?
The IUPAC name of 5-(2-fluoro-5-methylanilino)-4,4-dimethylpentanenitrile (CID 113342585) is 5-(2-fluoro-5-methylanilino)-4,4-dimethylpentanenitrile.
What is the SMILES notation for 5-(2-fluoro-5-methylanilino)-4,4-dimethylpentanenitrile?
The canonical SMILES for 5-(2-fluoro-5-methylanilino)-4,4-dimethylpentanenitrile is Cc1ccc(F)c(NCC(C)(C)CCC#N)c1.
What is the InChIKey of 5-(2-fluoro-5-methylanilino)-4,4-dimethylpentanenitrile?
The InChIKey is UXQSGXZONDHUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2/c1-11-5-6-12(15)13(9-11)17-10-14(2,3)7-4-8-16/h5-6,9,17H,4,7,10H2,1-3H3.
What are the key properties of 5-(2-fluoro-5-methylanilino)-4,4-dimethylpentanenitrile?
5-(2-fluoro-5-methylanilino)-4,4-dimethylpentanenitrile has a molecular weight of 234.32 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-5-methylanilino)-4,4-dimethylpentanenitrile is sourced from PubChem (CID 113342585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).