3-[(2-chloro-6-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile

C13H16ClFN2 — CID 54979600

IUPAC3-[(2-chloro-6-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile
SMILESCCN(Cc1c(F)cccc1Cl)CC(C)C#N
InChIInChI=1S/C13H16ClFN2/c1-3-17(8-10(2)7-16)9-11-12(14)5-4-6-13(11)15/h4-6,10H,3,8-9H2,1-2H3
InChIKeyUYHUOIBNHLGRGF-UHFFFAOYSA-N
MW254.74 g/mol
LogP3.46
Rot. Bonds5

About 3-[(2-chloro-6-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile

3-[(2-chloro-6-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile (PubChem CID 54979600) has the molecular formula C13H16ClFN2 and a molecular weight of 254.74 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile
PubChem CID54979600
Molecular FormulaC13H16ClFN2
Molecular Weight254.74 g/mol
Exact Mass254.10
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile
SMILESCCN(Cc1c(F)cccc1Cl)CC(C)C#N
InChIInChI=1S/C13H16ClFN2/c1-3-17(8-10(2)7-16)9-11-12(14)5-4-6-13(11)15/h4-6,10H,3,8-9H2,1-2H3
InChIKeyUYHUOIBNHLGRGF-UHFFFAOYSA-N
XLogP3.46
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.74
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-chloro-4-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile
CID 103885131
2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-ethylethanamine
CID 63387036
2-(2-chloro-6-fluorophenyl)-N-(2-cyanopropyl)-N-methylacetamide
CID 54990812
N-[(2-chloro-6-fluorophenyl)methyl]-N-(cyclopropylmethyl)ethanamine
CID 86940190
(2R)-3-[benzyl(ethyl)amino]-2-methylpropanenitrile
CID 39161374
1-[(2-chloro-6-fluorophenyl)methyl-methylamino]propan-2-ol
CID 62333927
N-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-propan-2-ylpyrimidin-4-yl)methyl]ethanamine
CID 77097645
2-[[ethyl(2-methylpropyl)amino]methyl]-3-fluoroaniline
CID 63330668
3-[ethyl(furan-2-ylmethyl)amino]-2-methylpropanenitrile
CID 61423405
3-(2-chloro-6-fluorophenyl)-2-cyano-N,N-diethylpropanamide
CID 82139803
N-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]ethanamine
CID 77095534
3-[(2-amino-5-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile
CID 54988129

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile (CID 54979600) is 3-[(2-chloro-6-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile is CCN(Cc1c(F)cccc1Cl)CC(C)C#N.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile?
The InChIKey is UYHUOIBNHLGRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2/c1-3-17(8-10(2)7-16)9-11-12(14)5-4-6-13(11)15/h4-6,10H,3,8-9H2,1-2H3.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile?
3-[(2-chloro-6-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile has a molecular weight of 254.74 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile is sourced from PubChem (CID 54979600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).