2-(butan-2-ylamino)-2-(3-fluoro-4-methylphenyl)acetonitrile

C13H17FN2 — CID 63648620

IUPAC2-(butan-2-ylamino)-2-(3-fluoro-4-methylphenyl)acetonitrile
SMILESCCC(C)NC(C#N)c1ccc(C)c(F)c1
InChIInChI=1S/C13H17FN2/c1-4-10(3)16-13(8-15)11-6-5-9(2)12(14)7-11/h5-7,10,13,16H,4H2,1-3H3
InChIKeyAFKHGJJVBYFZSK-UHFFFAOYSA-N
MW220.29 g/mol
LogP3.09
Rot. Bonds4

About 2-(butan-2-ylamino)-2-(3-fluoro-4-methylphenyl)acetonitrile

2-(butan-2-ylamino)-2-(3-fluoro-4-methylphenyl)acetonitrile (PubChem CID 63648620) has the molecular formula C13H17FN2 and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-(butan-2-ylamino)-2-(3-fluoro-4-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(butan-2-ylamino)-2-(3-fluoro-4-methylphenyl)acetonitrile
PubChem CID63648620
Molecular FormulaC13H17FN2
Molecular Weight220.29 g/mol
Exact Mass220.14
IUPAC Name2-(butan-2-ylamino)-2-(3-fluoro-4-methylphenyl)acetonitrile
SMILESCCC(C)NC(C#N)c1ccc(C)c(F)c1
InChIInChI=1S/C13H17FN2/c1-4-10(3)16-13(8-15)11-6-5-9(2)12(14)7-11/h5-7,10,13,16H,4H2,1-3H3
InChIKeyAFKHGJJVBYFZSK-UHFFFAOYSA-N
XLogP3.09
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 ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(butan-2-ylamino)-2-(3-methylphenyl)acetonitrile
CID 61023744
2-(butan-2-ylamino)-2-(5-chloro-2-fluorophenyl)acetonitrile
CID 114843576
2-(3-fluoro-4-methylphenyl)-2-(prop-2-enylamino)acetonitrile
CID 63648622
2-(4-fluoro-3-methylphenyl)-2-(propylamino)acetonitrile
CID 62121158
2-(3-fluoro-4-methylphenyl)-2-(3-methylanilino)acetonitrile
CID 63648282
2-(butan-2-ylamino)-2-(3-propan-2-yloxyphenyl)acetonitrile
CID 61210762
[(1R)-1-(3-fluoro-4-methylphenyl)propyl] cyanate
CID 156524535
2-(2-chloroanilino)-2-(3-fluoro-4-methylphenyl)acetonitrile
CID 55246340
2-(3,4-difluorophenyl)-2-(ethylamino)acetonitrile
CID 43115122
1-(3-fluoro-4-methylphenyl)-N,2-dimethylbutan-1-amine
CID 79446498
2-(4-fluoro-3-methylphenyl)-2-(2-hydroxyethylamino)acetonitrile
CID 62587497
2-fluoro-4-[1-(3-fluoro-4-methylphenyl)ethyl]-1-methylbenzene
CID 145113474

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylamino)-2-(3-fluoro-4-methylphenyl)acetonitrile?
The IUPAC name of 2-(butan-2-ylamino)-2-(3-fluoro-4-methylphenyl)acetonitrile (CID 63648620) is 2-(butan-2-ylamino)-2-(3-fluoro-4-methylphenyl)acetonitrile.
What is the SMILES notation for 2-(butan-2-ylamino)-2-(3-fluoro-4-methylphenyl)acetonitrile?
The canonical SMILES for 2-(butan-2-ylamino)-2-(3-fluoro-4-methylphenyl)acetonitrile is CCC(C)NC(C#N)c1ccc(C)c(F)c1.
What is the InChIKey of 2-(butan-2-ylamino)-2-(3-fluoro-4-methylphenyl)acetonitrile?
The InChIKey is AFKHGJJVBYFZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2/c1-4-10(3)16-13(8-15)11-6-5-9(2)12(14)7-11/h5-7,10,13,16H,4H2,1-3H3.
What are the key properties of 2-(butan-2-ylamino)-2-(3-fluoro-4-methylphenyl)acetonitrile?
2-(butan-2-ylamino)-2-(3-fluoro-4-methylphenyl)acetonitrile has a molecular weight of 220.29 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylamino)-2-(3-fluoro-4-methylphenyl)acetonitrile is sourced from PubChem (CID 63648620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).