3-[2-(3,5-difluorophenyl)ethylamino]-2-methylpropanenitrile

C12H14F2N2 — CID 62615603

IUPAC3-[2-(3,5-difluorophenyl)ethylamino]-2-methylpropanenitrile
SMILESCC(C#N)CNCCc1cc(F)cc(F)c1
InChIInChI=1S/C12H14F2N2/c1-9(7-15)8-16-3-2-10-4-11(13)6-12(14)5-10/h4-6,9,16H,2-3,8H2,1H3
InChIKeyNCTCGSHWWFHZHB-UHFFFAOYSA-N
MW224.25 g/mol
LogP2.26
Rot. Bonds5

About 3-[2-(3,5-difluorophenyl)ethylamino]-2-methylpropanenitrile

3-[2-(3,5-difluorophenyl)ethylamino]-2-methylpropanenitrile (PubChem CID 62615603) has the molecular formula C12H14F2N2 and a molecular weight of 224.25 g/mol. Its IUPAC name is 3-[2-(3,5-difluorophenyl)ethylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[2-(3,5-difluorophenyl)ethylamino]-2-methylpropanenitrile
PubChem CID62615603
Molecular FormulaC12H14F2N2
Molecular Weight224.25 g/mol
Exact Mass224.11
IUPAC Name3-[2-(3,5-difluorophenyl)ethylamino]-2-methylpropanenitrile
SMILESCC(C#N)CNCCc1cc(F)cc(F)c1
InChIInChI=1S/C12H14F2N2/c1-9(7-15)8-16-3-2-10-4-11(13)6-12(14)5-10/h4-6,9,16H,2-3,8H2,1H3
InChIKeyNCTCGSHWWFHZHB-UHFFFAOYSA-N
XLogP2.26
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3,5-difluorophenyl)ethylamino]acetonitrile
CID 62615420
3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-methylpropanenitrile
CID 43242740
3-[(4-fluorophenyl)methylamino]-2-methylpropanenitrile
CID 43242616
(2S)-3-(2-fluoroethylamino)-2-methylpropanenitrile
CID 147358419
2-amino-3-[2-(3,5-difluorophenyl)ethylamino]propanamide
CID 103249006
2-[2-(3,5-difluorophenyl)ethylamino]ethanol
CID 62603879
N-[2-(3,5-difluorophenyl)ethyl]butan-2-amine
CID 62604630
3-(2-hydroxyethylamino)-2-methylpropanenitrile
CID 43389830
2-[2-(3,5-difluorophenyl)ethylamino]-N-methyl-N-propan-2-ylacetamide
CID 62616475
2-[2-(3,5-difluorophenyl)ethylamino]-N-methylpropanamide
CID 55094162
N-[2-(3,5-difluorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 64554825
N-[2-(3,5-difluorophenyl)ethyl]pentan-3-amine
CID 62605156

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-difluorophenyl)ethylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[2-(3,5-difluorophenyl)ethylamino]-2-methylpropanenitrile (CID 62615603) is 3-[2-(3,5-difluorophenyl)ethylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[2-(3,5-difluorophenyl)ethylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[2-(3,5-difluorophenyl)ethylamino]-2-methylpropanenitrile is CC(C#N)CNCCc1cc(F)cc(F)c1.
What is the InChIKey of 3-[2-(3,5-difluorophenyl)ethylamino]-2-methylpropanenitrile?
The InChIKey is NCTCGSHWWFHZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2/c1-9(7-15)8-16-3-2-10-4-11(13)6-12(14)5-10/h4-6,9,16H,2-3,8H2,1H3.
What are the key properties of 3-[2-(3,5-difluorophenyl)ethylamino]-2-methylpropanenitrile?
3-[2-(3,5-difluorophenyl)ethylamino]-2-methylpropanenitrile has a molecular weight of 224.25 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-difluorophenyl)ethylamino]-2-methylpropanenitrile is sourced from PubChem (CID 62615603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).