5-(3,5-difluorophenyl)-3-oxopentanenitrile

C11H9F2NO — CID 68849193

IUPAC5-(3,5-difluorophenyl)-3-oxopentanenitrile
SMILESN#CCC(=O)CCc1cc(F)cc(F)c1
InChIInChI=1S/C11H9F2NO/c12-9-5-8(6-10(13)7-9)1-2-11(15)3-4-14/h5-7H,1-3H2
InChIKeyBEAWAWXWRHHNBZ-UHFFFAOYSA-N
MW209.19 g/mol
LogP2.38
Rot. Bonds4

About 5-(3,5-difluorophenyl)-3-oxopentanenitrile

5-(3,5-difluorophenyl)-3-oxopentanenitrile (PubChem CID 68849193) has the molecular formula C11H9F2NO and a molecular weight of 209.19 g/mol. Its IUPAC name is 5-(3,5-difluorophenyl)-3-oxopentanenitrile.

Molecular Properties

Compound Name5-(3,5-difluorophenyl)-3-oxopentanenitrile
PubChem CID68849193
Molecular FormulaC11H9F2NO
Molecular Weight209.19 g/mol
Exact Mass209.07
IUPAC Name5-(3,5-difluorophenyl)-3-oxopentanenitrile
SMILESN#CCC(=O)CCc1cc(F)cc(F)c1
InChIInChI=1S/C11H9F2NO/c12-9-5-8(6-10(13)7-9)1-2-11(15)3-4-14/h5-7H,1-3H2
InChIKeyBEAWAWXWRHHNBZ-UHFFFAOYSA-N
XLogP2.38
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.19
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-oxo-5-(3,4,5-trimethoxyphenyl)pentanenitrile
CID 602587
4-(3,5-difluorophenyl)-1-methoxybutan-2-one
CID 105404509
3-(3,5-difluorophenyl)propanoic acid;fluorobenzene
CID 144589467
ethyl 3-(3,5-difluorophenyl)propanoate
CID 15209345
1,5-bis(3,5-difluoro-4-hydroxyphenyl)pentan-3-one
CID 141151688
2-[2-(3,5-difluorophenyl)ethylamino]acetonitrile
CID 62615420
tert-butyl 6-(3-fluoro-5-methylphenyl)-4-oxohexanoate
CID 58498148
1-(3,5-difluorophenyl)-5-methylhexan-2-one
CID 62619889
5-[2-(3,5-difluorophenyl)ethyl]-2-fluorobenzonitrile
CID 68724768
5-(2,2-dimethyl-1,3-dioxol-4-yl)-3-oxopentanenitrile
CID 171483596
3-[2-(3,5-difluorophenyl)ethylamino]propanamide
CID 62605689
1-(3,5-difluorophenyl)-4-(2-methylphenyl)butan-2-one
CID 105412208

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-difluorophenyl)-3-oxopentanenitrile?
The IUPAC name of 5-(3,5-difluorophenyl)-3-oxopentanenitrile (CID 68849193) is 5-(3,5-difluorophenyl)-3-oxopentanenitrile.
What is the SMILES notation for 5-(3,5-difluorophenyl)-3-oxopentanenitrile?
The canonical SMILES for 5-(3,5-difluorophenyl)-3-oxopentanenitrile is N#CCC(=O)CCc1cc(F)cc(F)c1.
What is the InChIKey of 5-(3,5-difluorophenyl)-3-oxopentanenitrile?
The InChIKey is BEAWAWXWRHHNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO/c12-9-5-8(6-10(13)7-9)1-2-11(15)3-4-14/h5-7H,1-3H2.
What are the key properties of 5-(3,5-difluorophenyl)-3-oxopentanenitrile?
5-(3,5-difluorophenyl)-3-oxopentanenitrile has a molecular weight of 209.19 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-difluorophenyl)-3-oxopentanenitrile is sourced from PubChem (CID 68849193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).