4-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylbutanenitrile

C14H19FN2 — CID 65248124

IUPAC4-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylbutanenitrile
SMILESCC(NCCC(C)(C)C#N)c1cccc(F)c1
InChIInChI=1S/C14H19FN2/c1-11(12-5-4-6-13(15)9-12)17-8-7-14(2,3)10-16/h4-6,9,11,17H,7-8H2,1-3H3
InChIKeyCURKOWHIJBPGBT-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.42
Rot. Bonds5

About 4-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylbutanenitrile

4-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylbutanenitrile (PubChem CID 65248124) has the molecular formula C14H19FN2 and a molecular weight of 234.32 g/mol. Its IUPAC name is 4-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylbutanenitrile
PubChem CID65248124
Molecular FormulaC14H19FN2
Molecular Weight234.32 g/mol
Exact Mass234.15
IUPAC Name4-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylbutanenitrile
SMILESCC(NCCC(C)(C)C#N)c1cccc(F)c1
InChIInChI=1S/C14H19FN2/c1-11(12-5-4-6-13(15)9-12)17-8-7-14(2,3)10-16/h4-6,9,11,17H,7-8H2,1-3H3
InChIKeyCURKOWHIJBPGBT-UHFFFAOYSA-N
XLogP3.42
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 ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylpentanenitrile
CID 65253932
6-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile
CID 106709481
2,2-dimethyl-4-[[(1S)-1-phenylethyl]amino]butanenitrile
CID 65252952
6-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile
CID 106709482
3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methylpropanenitrile
CID 81365817
N-[(1R)-1-(3-fluorophenyl)ethyl]-4-methylpentan-1-amine
CID 83155543
(2S)-4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butan-2-ol
CID 96787699
N-[1-(3-fluorophenyl)ethyl]octan-1-amine
CID 43085696
N-[1-(3-fluorophenyl)ethyl]-2,2-dimethylbutan-1-amine
CID 103460526
5-(3-fluoroanilino)-2,2-dimethylpentanenitrile
CID 65256904
(3R)-N-[(1S)-1-(3-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine
CID 97103906
N-[1-(3-fluorophenyl)ethyl]hex-5-yn-1-amine
CID 115693973

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylbutanenitrile (CID 65248124) is 4-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylbutanenitrile is CC(NCCC(C)(C)C#N)c1cccc(F)c1.
What is the InChIKey of 4-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylbutanenitrile?
The InChIKey is CURKOWHIJBPGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2/c1-11(12-5-4-6-13(15)9-12)17-8-7-14(2,3)10-16/h4-6,9,11,17H,7-8H2,1-3H3.
What are the key properties of 4-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylbutanenitrile?
4-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylbutanenitrile has a molecular weight of 234.32 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65248124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).