3-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]propanenitrile

C13H16ClFN2 — CID 54996547

IUPAC3-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]propanenitrile
SMILESCC(C)N(CCC#N)Cc1ccc(F)cc1Cl
InChIInChI=1S/C13H16ClFN2/c1-10(2)17(7-3-6-16)9-11-4-5-12(15)8-13(11)14/h4-5,8,10H,3,7,9H2,1-2H3
InChIKeyGYOWCHCCVAHQBK-UHFFFAOYSA-N
MW254.74 g/mol
LogP3.60
Rot. Bonds5

About 3-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]propanenitrile

3-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]propanenitrile (PubChem CID 54996547) has the molecular formula C13H16ClFN2 and a molecular weight of 254.74 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]propanenitrile.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]propanenitrile
PubChem CID54996547
Molecular FormulaC13H16ClFN2
Molecular Weight254.74 g/mol
Exact Mass254.10
IUPAC Name3-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]propanenitrile
SMILESCC(C)N(CCC#N)Cc1ccc(F)cc1Cl
InChIInChI=1S/C13H16ClFN2/c1-10(2)17(7-3-6-16)9-11-4-5-12(15)8-13(11)14/h4-5,8,10H,3,7,9H2,1-2H3
InChIKeyGYOWCHCCVAHQBK-UHFFFAOYSA-N
XLogP3.60
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 ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-N-[(2-chloro-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 55183128
3-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]propanenitrile
CID 65317902
3-[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]propanenitrile
CID 54996548
2-[(2-chloro-4-fluorophenyl)methyl-methylamino]propanenitrile
CID 55207540
N-[(2-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)propan-2-amine
CID 63387791
3-[2-(chloromethyl)-4-fluoro-N-propan-2-ylanilino]propanenitrile
CID 54996285
5-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile
CID 103758555
3-[[3-(4-fluorophenyl)-2-oxopropyl]-propan-2-ylamino]propanenitrile
CID 62035070
4-[(2-chloro-4-fluorophenyl)methyl-methylamino]butan-2-ol
CID 115665893
3-[2-cyanoethyl(propan-2-yl)amino]propanenitrile
CID 15076035
N'-[(2-chloro-4-fluorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 55002463
2-[(2-chlorophenyl)methyl-propan-2-ylamino]acetonitrile
CID 62047660

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]propanenitrile?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]propanenitrile (CID 54996547) is 3-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]propanenitrile.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]propanenitrile?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]propanenitrile is CC(C)N(CCC#N)Cc1ccc(F)cc1Cl.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]propanenitrile?
The InChIKey is GYOWCHCCVAHQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2/c1-10(2)17(7-3-6-16)9-11-4-5-12(15)8-13(11)14/h4-5,8,10H,3,7,9H2,1-2H3.
What are the key properties of 3-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]propanenitrile?
3-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]propanenitrile has a molecular weight of 254.74 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]propanenitrile is sourced from PubChem (CID 54996547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).