3-(2-chloro-6-fluorophenyl)-2-[4-(dimethylamino)phenyl]propanenitrile

C17H16ClFN2 — CID 82139818

IUPAC3-(2-chloro-6-fluorophenyl)-2-[4-(dimethylamino)phenyl]propanenitrile
SMILESCN(C)c1ccc(C(C#N)Cc2c(F)cccc2Cl)cc1
InChIInChI=1S/C17H16ClFN2/c1-21(2)14-8-6-12(7-9-14)13(11-20)10-15-16(18)4-3-5-17(15)19/h3-9,13H,10H2,1-2H3
InChIKeyLNIOWODLLXUMJK-UHFFFAOYSA-N
MW302.78 g/mol
LogP4.39
Rot. Bonds4

About 3-(2-chloro-6-fluorophenyl)-2-[4-(dimethylamino)phenyl]propanenitrile

3-(2-chloro-6-fluorophenyl)-2-[4-(dimethylamino)phenyl]propanenitrile (PubChem CID 82139818) has the molecular formula C17H16ClFN2 and a molecular weight of 302.78 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-2-[4-(dimethylamino)phenyl]propanenitrile.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-2-[4-(dimethylamino)phenyl]propanenitrile
PubChem CID82139818
Molecular FormulaC17H16ClFN2
Molecular Weight302.78 g/mol
Exact Mass302.10
IUPAC Name3-(2-chloro-6-fluorophenyl)-2-[4-(dimethylamino)phenyl]propanenitrile
SMILESCN(C)c1ccc(C(C#N)Cc2c(F)cccc2Cl)cc1
InChIInChI=1S/C17H16ClFN2/c1-21(2)14-8-6-12(7-9-14)13(11-20)10-15-16(18)4-3-5-17(15)19/h3-9,13H,10H2,1-2H3
InChIKeyLNIOWODLLXUMJK-UHFFFAOYSA-N
XLogP4.39
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-(2-chloro-6-fluorophenyl)-2-(3-fluorophenyl)propanenitrile
CID 82139812
3-(2-chloro-6-fluorophenyl)-2-(4-nitrophenyl)propanenitrile
CID 82139808
2-[4-(dimethylamino)phenyl]-3-phenylpropanenitrile
CID 82139261
2-(2-chloro-6-fluorophenyl)-3-(2,6-dichlorophenyl)propanenitrile
CID 82139456
3-[1-amino-2-(2-chloro-6-fluorophenyl)ethyl]-N,N-dimethylaniline
CID 105105636
1-chloro-2-(2-chloropropyl)-3-fluorobenzene
CID 63016068
4-(2-chloro-6-fluorophenyl)-3-hydroxybutanenitrile
CID 82078369
1-chloro-3-fluoro-2-(2-isocyanatopropyl)benzene
CID 82026582
3-(2-chloro-6-fluorophenyl)-2-methylpropan-1-ol
CID 66059359
3-(2-chloro-6-fluorophenyl)-2-cyano-N,N-diethylpropanamide
CID 82139803
2-(2-chloro-6-fluorophenyl)-4-methylpentanenitrile
CID 82080909
2-(2-chloro-6-fluorophenyl)-N-(2-cyanopropyl)-N-methylacetamide
CID 54990812

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-2-[4-(dimethylamino)phenyl]propanenitrile?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-2-[4-(dimethylamino)phenyl]propanenitrile (CID 82139818) is 3-(2-chloro-6-fluorophenyl)-2-[4-(dimethylamino)phenyl]propanenitrile.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-2-[4-(dimethylamino)phenyl]propanenitrile?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-2-[4-(dimethylamino)phenyl]propanenitrile is CN(C)c1ccc(C(C#N)Cc2c(F)cccc2Cl)cc1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-2-[4-(dimethylamino)phenyl]propanenitrile?
The InChIKey is LNIOWODLLXUMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2/c1-21(2)14-8-6-12(7-9-14)13(11-20)10-15-16(18)4-3-5-17(15)19/h3-9,13H,10H2,1-2H3.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-2-[4-(dimethylamino)phenyl]propanenitrile?
3-(2-chloro-6-fluorophenyl)-2-[4-(dimethylamino)phenyl]propanenitrile has a molecular weight of 302.78 g/mol, XLogP of 4.39, 4 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)-2-[4-(dimethylamino)phenyl]propanenitrile is sourced from PubChem (CID 82139818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).