4-(4-fluoro-2-methylanilino)-2,2-dimethylbutanenitrile

C13H17FN2 — CID 65248851

IUPAC4-(4-fluoro-2-methylanilino)-2,2-dimethylbutanenitrile
SMILESCc1cc(F)ccc1NCCC(C)(C)C#N
InChIInChI=1S/C13H17FN2/c1-10-8-11(14)4-5-12(10)16-7-6-13(2,3)9-15/h4-5,8,16H,6-7H2,1-3H3
InChIKeyUXZXIRCUOKJPPN-UHFFFAOYSA-N
MW220.29 g/mol
LogP3.49
Rot. Bonds4

About 4-(4-fluoro-2-methylanilino)-2,2-dimethylbutanenitrile

4-(4-fluoro-2-methylanilino)-2,2-dimethylbutanenitrile (PubChem CID 65248851) has the molecular formula C13H17FN2 and a molecular weight of 220.29 g/mol. Its IUPAC name is 4-(4-fluoro-2-methylanilino)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(4-fluoro-2-methylanilino)-2,2-dimethylbutanenitrile
PubChem CID65248851
Molecular FormulaC13H17FN2
Molecular Weight220.29 g/mol
Exact Mass220.14
IUPAC Name4-(4-fluoro-2-methylanilino)-2,2-dimethylbutanenitrile
SMILESCc1cc(F)ccc1NCCC(C)(C)C#N
InChIInChI=1S/C13H17FN2/c1-10-8-11(14)4-5-12(10)16-7-6-13(2,3)9-15/h4-5,8,16H,6-7H2,1-3H3
InChIKeyUXZXIRCUOKJPPN-UHFFFAOYSA-N
XLogP3.49
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3,3-dimethylbutyl)-4-fluoro-2-methylaniline
CID 60679968
3-(4-fluoro-2-methylphenyl)-2,2-dimethylpropanenitrile
CID 114349707
4-fluoro-N-hexyl-2-methylaniline
CID 28877875
4-fluoro-N-heptyl-2-methylaniline
CID 43129346
N-dodecyl-4-fluoro-2-methylaniline
CID 63489528
4-[4-chloro-2-(trifluoromethyl)anilino]-2,2-dimethylbutanenitrile
CID 65247297
4-fluoro-2-methyl-N-prop-2-enylaniline
CID 62141811
4-[(2-bromo-5-fluorophenyl)methylamino]-2,2-dimethylbutanenitrile
CID 65248662
4-(5-fluoro-2-methylanilino)-2-methylbutan-2-ol
CID 79359581
4-(4-bromo-2-ethylanilino)-2,2-dimethylbutanenitrile
CID 81292133
5-(3-fluoroanilino)-2,2-dimethylpentanenitrile
CID 65256904
2,2-dimethyl-4-(2,3,4,5,6-pentafluoroanilino)butanenitrile
CID 115564371

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methylanilino)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(4-fluoro-2-methylanilino)-2,2-dimethylbutanenitrile (CID 65248851) is 4-(4-fluoro-2-methylanilino)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(4-fluoro-2-methylanilino)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(4-fluoro-2-methylanilino)-2,2-dimethylbutanenitrile is Cc1cc(F)ccc1NCCC(C)(C)C#N.
What is the InChIKey of 4-(4-fluoro-2-methylanilino)-2,2-dimethylbutanenitrile?
The InChIKey is UXZXIRCUOKJPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2/c1-10-8-11(14)4-5-12(10)16-7-6-13(2,3)9-15/h4-5,8,16H,6-7H2,1-3H3.
What are the key properties of 4-(4-fluoro-2-methylanilino)-2,2-dimethylbutanenitrile?
4-(4-fluoro-2-methylanilino)-2,2-dimethylbutanenitrile has a molecular weight of 220.29 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methylanilino)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65248851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).