3-(3,3-difluoro-1-methylcyclobutyl)-3-oxopropanenitrile

C8H9F2NO — CID 163292150

IUPAC3-(3,3-difluoro-1-methylcyclobutyl)-3-oxopropanenitrile
SMILESCC1(C(=O)CC#N)CC(F)(F)C1
InChIInChI=1S/C8H9F2NO/c1-7(6(12)2-3-11)4-8(9,10)5-7/h2,4-5H2,1H3
InChIKeyHORSUCXCODCLLF-UHFFFAOYSA-N
MW173.16 g/mol
LogP1.90
Rot. Bonds2

About 3-(3,3-difluoro-1-methylcyclobutyl)-3-oxopropanenitrile

3-(3,3-difluoro-1-methylcyclobutyl)-3-oxopropanenitrile (PubChem CID 163292150) has the molecular formula C8H9F2NO and a molecular weight of 173.16 g/mol. Its IUPAC name is 3-(3,3-difluoro-1-methylcyclobutyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3,3-difluoro-1-methylcyclobutyl)-3-oxopropanenitrile
PubChem CID163292150
Molecular FormulaC8H9F2NO
Molecular Weight173.16 g/mol
Exact Mass173.07
IUPAC Name3-(3,3-difluoro-1-methylcyclobutyl)-3-oxopropanenitrile
SMILESCC1(C(=O)CC#N)CC(F)(F)C1
InChIInChI=1S/C8H9F2NO/c1-7(6(12)2-3-11)4-8(9,10)5-7/h2,4-5H2,1H3
InChIKeyHORSUCXCODCLLF-UHFFFAOYSA-N
XLogP1.90
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.16
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Acetylcyclobutane-1-carbonitrile
CID 45085166
2-(1-Methyl-3-oxocyclobutyl)acetonitrile
CID 86731109
1-Ethyl-3-oxocyclobutane-1-carbonitrile
CID 131395404
2-(4-Oxopentyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 58879033
2-(3,3,3-Trifluoropropyl)-2-(3-oxopentyl)malononitrile
CID 58879038
2-(3,3,3-Trifluoropropyl)-2-(3-oxobutyl)malononitrile
CID 58879046
3-Oxo-3-(1-(trifluoromethyl)cyclobutyl)propanenitrile
CID 66876582
3-(3,3-Difluorocyclobutyl)-3-oxopropanenitrile
CID 72207271
2-(2-Oxopropyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 85957708
2-(2-Oxobutyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 85957715
4-Acetyl-4-(trifluoromethyl)heptanedinitrile
CID 102279393
5-Oxo-2-(3-oxobutyl)-2-(trifluoromethyl)hexanenitrile
CID 140113459

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluoro-1-methylcyclobutyl)-3-oxopropanenitrile?
The IUPAC name of 3-(3,3-difluoro-1-methylcyclobutyl)-3-oxopropanenitrile (CID 163292150) is 3-(3,3-difluoro-1-methylcyclobutyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(3,3-difluoro-1-methylcyclobutyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(3,3-difluoro-1-methylcyclobutyl)-3-oxopropanenitrile is CC1(C(=O)CC#N)CC(F)(F)C1.
What is the InChIKey of 3-(3,3-difluoro-1-methylcyclobutyl)-3-oxopropanenitrile?
The InChIKey is HORSUCXCODCLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2NO/c1-7(6(12)2-3-11)4-8(9,10)5-7/h2,4-5H2,1H3.
What are the key properties of 3-(3,3-difluoro-1-methylcyclobutyl)-3-oxopropanenitrile?
3-(3,3-difluoro-1-methylcyclobutyl)-3-oxopropanenitrile has a molecular weight of 173.16 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluoro-1-methylcyclobutyl)-3-oxopropanenitrile is sourced from PubChem (CID 163292150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).