3-(2,3-dimethylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile

C17H14FNO — CID 43334555

IUPAC3-(2,3-dimethylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
SMILESCc1cccc(C(=O)C(C#N)c2cccc(F)c2)c1C
InChIInChI=1S/C17H14FNO/c1-11-5-3-8-15(12(11)2)17(20)16(10-19)13-6-4-7-14(18)9-13/h3-9,16H,1-2H3
InChIKeyALRMMVLAONKVLA-UHFFFAOYSA-N
MW267.30 g/mol
LogP3.93
Rot. Bonds3

About 3-(2,3-dimethylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile

3-(2,3-dimethylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile (PubChem CID 43334555) has the molecular formula C17H14FNO and a molecular weight of 267.30 g/mol. Its IUPAC name is 3-(2,3-dimethylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2,3-dimethylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
PubChem CID43334555
Molecular FormulaC17H14FNO
Molecular Weight267.30 g/mol
Exact Mass267.11
IUPAC Name3-(2,3-dimethylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
SMILESCc1cccc(C(=O)C(C#N)c2cccc(F)c2)c1C
InChIInChI=1S/C17H14FNO/c1-11-5-3-8-15(12(11)2)17(20)16(10-19)13-6-4-7-14(18)9-13/h3-9,16H,1-2H3
InChIKeyALRMMVLAONKVLA-UHFFFAOYSA-N
XLogP3.93
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,3-dimethylphenyl)-3-oxo-2-phenylpropanenitrile
CID 43333825
2-(3-fluorophenyl)-3-(4-methylthiophen-3-yl)-3-oxopropanenitrile
CID 79802733
3-(2,3-dimethylphenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 61264032
3-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 65308161
2-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
CID 61496396
3-(2,3-dichlorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 43334550
3-(2-chloro-3-fluorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 81453719
2-(4-bromophenyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile
CID 43334122
3-(2-bromo-3-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 107982684
3-(2-bromo-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 107982674
3-(2,5-dichlorothiophen-3-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 107962461
3-(5-chloro-2-methoxyphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 43157101

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(2,3-dimethylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile (CID 43334555) is 3-(2,3-dimethylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(2,3-dimethylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(2,3-dimethylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile is Cc1cccc(C(=O)C(C#N)c2cccc(F)c2)c1C.
What is the InChIKey of 3-(2,3-dimethylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile?
The InChIKey is ALRMMVLAONKVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO/c1-11-5-3-8-15(12(11)2)17(20)16(10-19)13-6-4-7-14(18)9-13/h3-9,16H,1-2H3.
What are the key properties of 3-(2,3-dimethylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile?
3-(2,3-dimethylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile has a molecular weight of 267.30 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 43334555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).