3-amino-3-(2,4-difluorophenyl)-2,2-dimethylpropanenitrile

C11H12F2N2 — CID 116940397

IUPAC3-amino-3-(2,4-difluorophenyl)-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)C(N)c1ccc(F)cc1F
InChIInChI=1S/C11H12F2N2/c1-11(2,6-14)10(15)8-4-3-7(12)5-9(8)13/h3-5,10H,15H2,1-2H3
InChIKeyOWDGXGSQMNEUAE-UHFFFAOYSA-N
MW210.23 g/mol
LogP2.51
Rot. Bonds2

About 3-amino-3-(2,4-difluorophenyl)-2,2-dimethylpropanenitrile

3-amino-3-(2,4-difluorophenyl)-2,2-dimethylpropanenitrile (PubChem CID 116940397) has the molecular formula C11H12F2N2 and a molecular weight of 210.23 g/mol. Its IUPAC name is 3-amino-3-(2,4-difluorophenyl)-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-amino-3-(2,4-difluorophenyl)-2,2-dimethylpropanenitrile
PubChem CID116940397
Molecular FormulaC11H12F2N2
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name3-amino-3-(2,4-difluorophenyl)-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)C(N)c1ccc(F)cc1F
InChIInChI=1S/C11H12F2N2/c1-11(2,6-14)10(15)8-4-3-7(12)5-9(8)13/h3-5,10H,15H2,1-2H3
InChIKeyOWDGXGSQMNEUAE-UHFFFAOYSA-N
XLogP2.51
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,4-difluorophenyl)-2,2-dimethylpropan-1-amine
CID 43197752
methyl (3S)-3-amino-3-(2,4-difluorophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239168
1-(2,4-difluorophenyl)propane-1,2-diamine
CID 20546527
(2,4-difluorophenyl)methanediamine
CID 116939170
2-(1-aminoethyl)-5-fluorobenzonitrile
CID 103845918
(1S)-1-(2,4-difluorophenyl)-2,2-difluoroethanamine
CID 28973274
1-(2,4-difluorophenyl)prop-2-en-1-amine
CID 55283550
3-(4-chloro-2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 114867065
(1S,3S)-3-amino-1-(2,4-difluorophenyl)-4,4-dimethylpentan-1-ol
CID 171237054
4-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-2,2-dimethylbutanenitrile
CID 65247062
3-amino-3-(2,5-dimethoxyphenyl)-2,2-dimethylpropanenitrile
CID 116940352
1-(2,4-difluorophenyl)-N-ethyl-2,2-dimethylpropan-1-amine
CID 43491007

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2,4-difluorophenyl)-2,2-dimethylpropanenitrile?
The IUPAC name of 3-amino-3-(2,4-difluorophenyl)-2,2-dimethylpropanenitrile (CID 116940397) is 3-amino-3-(2,4-difluorophenyl)-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-amino-3-(2,4-difluorophenyl)-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-amino-3-(2,4-difluorophenyl)-2,2-dimethylpropanenitrile is CC(C)(C#N)C(N)c1ccc(F)cc1F.
What is the InChIKey of 3-amino-3-(2,4-difluorophenyl)-2,2-dimethylpropanenitrile?
The InChIKey is OWDGXGSQMNEUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2/c1-11(2,6-14)10(15)8-4-3-7(12)5-9(8)13/h3-5,10H,15H2,1-2H3.
What are the key properties of 3-amino-3-(2,4-difluorophenyl)-2,2-dimethylpropanenitrile?
3-amino-3-(2,4-difluorophenyl)-2,2-dimethylpropanenitrile has a molecular weight of 210.23 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2,4-difluorophenyl)-2,2-dimethylpropanenitrile is sourced from PubChem (CID 116940397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).