3-[(3-chloro-4-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile

C13H16ClFN2 — CID 103885131

IUPAC3-[(3-chloro-4-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile
SMILESCCN(Cc1ccc(F)c(Cl)c1)CC(C)C#N
InChIInChI=1S/C13H16ClFN2/c1-3-17(8-10(2)7-16)9-11-4-5-13(15)12(14)6-11/h4-6,10H,3,8-9H2,1-2H3
InChIKeyHRVGFFDAERHBMZ-UHFFFAOYSA-N
MW254.74 g/mol
LogP3.46
Rot. Bonds5

About 3-[(3-chloro-4-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile

3-[(3-chloro-4-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile (PubChem CID 103885131) has the molecular formula C13H16ClFN2 and a molecular weight of 254.74 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile
PubChem CID103885131
Molecular FormulaC13H16ClFN2
Molecular Weight254.74 g/mol
Exact Mass254.10
IUPAC Name3-[(3-chloro-4-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile
SMILESCCN(Cc1ccc(F)c(Cl)c1)CC(C)C#N
InChIInChI=1S/C13H16ClFN2/c1-3-17(8-10(2)7-16)9-11-4-5-13(15)12(14)6-11/h4-6,10H,3,8-9H2,1-2H3
InChIKeyHRVGFFDAERHBMZ-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-[(2-chloro-6-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile
CID 54979600
3-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-methylpropanenitrile
CID 54943422
(2R)-3-[benzyl(ethyl)amino]-2-methylpropanenitrile
CID 39161374
3-[(3-chloro-4-fluorophenyl)methyl-ethylamino]propan-1-ol
CID 103887243
3-[[2-(4-chlorophenyl)-2-hydroxyethyl]-ethylamino]-2-methylpropanenitrile
CID 110904783
3-[(4-chlorophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 60648042
2-[(3,4-dichlorophenyl)methyl-ethylamino]acetonitrile
CID 61035372
2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 115129465
3-[[2-(4-chlorophenyl)-2-oxoethyl]-ethylamino]-2-methylpropanenitrile
CID 62036012
2,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
CID 47387966
N-(2-cyanopropyl)-N-ethyl-2-[ethyl-[(3-fluorophenyl)methyl]amino]acetamide
CID 87014013
1-(3-chloro-4-fluorophenyl)-N-(chloromethyl)-N-methylmethanamine
CID 115263220

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile (CID 103885131) is 3-[(3-chloro-4-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile is CCN(Cc1ccc(F)c(Cl)c1)CC(C)C#N.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile?
The InChIKey is HRVGFFDAERHBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2/c1-3-17(8-10(2)7-16)9-11-4-5-13(15)12(14)6-11/h4-6,10H,3,8-9H2,1-2H3.
What are the key properties of 3-[(3-chloro-4-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile?
3-[(3-chloro-4-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-[(3-chloro-4-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile is sourced from PubChem (CID 103885131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).