5-[2-(3,5-difluorophenyl)ethyl]-2-fluorobenzonitrile

C15H10F3N — CID 68724768

IUPAC5-[2-(3,5-difluorophenyl)ethyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CCc2cc(F)cc(F)c2)ccc1F
InChIInChI=1S/C15H10F3N/c16-13-6-11(7-14(17)8-13)2-1-10-3-4-15(18)12(5-10)9-19/h3-8H,1-2H2
InChIKeyKOHYLVSYVGPUOP-UHFFFAOYSA-N
MW261.25 g/mol
LogP3.76
Rot. Bonds3

About 5-[2-(3,5-difluorophenyl)ethyl]-2-fluorobenzonitrile

5-[2-(3,5-difluorophenyl)ethyl]-2-fluorobenzonitrile (PubChem CID 68724768) has the molecular formula C15H10F3N and a molecular weight of 261.25 g/mol. Its IUPAC name is 5-[2-(3,5-difluorophenyl)ethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[2-(3,5-difluorophenyl)ethyl]-2-fluorobenzonitrile
PubChem CID68724768
Molecular FormulaC15H10F3N
Molecular Weight261.25 g/mol
Exact Mass261.08
IUPAC Name5-[2-(3,5-difluorophenyl)ethyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CCc2cc(F)cc(F)c2)ccc1F
InChIInChI=1S/C15H10F3N/c16-13-6-11(7-14(17)8-13)2-1-10-3-4-15(18)12(5-10)9-19/h3-8H,1-2H2
InChIKeyKOHYLVSYVGPUOP-UHFFFAOYSA-N
XLogP3.76
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-fluoro-5-(2-hydroxyethyl)benzonitrile
CID 83390737
2-fluoro-5-[[2-(3-fluorophenyl)ethylamino]methyl]benzonitrile
CID 107880070
2-fluoro-5-prop-2-enylbenzonitrile
CID 24721770
5-(tert-butylsulfanylmethyl)-2-fluorobenzonitrile
CID 103758835
N-[(3-cyano-4-fluorophenyl)methyl]formamide
CID 87090895
5-[(2,2-dimethylhydrazinyl)methyl]-2-fluorobenzonitrile
CID 107880389
2-fluoro-5-[[2-hydroxypropyl(methyl)amino]methyl]benzonitrile
CID 103758717
5-[(2,5-difluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile
CID 107894573
2-fluoro-5-(phenylsulfanylmethyl)benzonitrile
CID 103758773
5-[(3,5-difluorophenyl)-difluoromethyl]-2-fluorobenzonitrile
CID 166780931
2-fluoro-5-[2-(4-hydroxypiperidin-1-ium-4-yl)ethyl]benzonitrile chloride
CID 86730457
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 113256160

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,5-difluorophenyl)ethyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[2-(3,5-difluorophenyl)ethyl]-2-fluorobenzonitrile (CID 68724768) is 5-[2-(3,5-difluorophenyl)ethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[2-(3,5-difluorophenyl)ethyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[2-(3,5-difluorophenyl)ethyl]-2-fluorobenzonitrile is N#Cc1cc(CCc2cc(F)cc(F)c2)ccc1F.
What is the InChIKey of 5-[2-(3,5-difluorophenyl)ethyl]-2-fluorobenzonitrile?
The InChIKey is KOHYLVSYVGPUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N/c16-13-6-11(7-14(17)8-13)2-1-10-3-4-15(18)12(5-10)9-19/h3-8H,1-2H2.
What are the key properties of 5-[2-(3,5-difluorophenyl)ethyl]-2-fluorobenzonitrile?
5-[2-(3,5-difluorophenyl)ethyl]-2-fluorobenzonitrile has a molecular weight of 261.25 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,5-difluorophenyl)ethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 68724768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).