3,4-difluoro-2-(1-oxopropan-2-yl)benzonitrile

C10H7F2NO — CID 89173719

IUPAC3,4-difluoro-2-(1-oxopropan-2-yl)benzonitrile
SMILESCC(C=O)c1c(C#N)ccc(F)c1F
InChIInChI=1S/C10H7F2NO/c1-6(5-14)9-7(4-13)2-3-8(11)10(9)12/h2-3,5-6H,1H3
InChIKeyPTAQWGPHIGWXQA-UHFFFAOYSA-N
MW195.17 g/mol
LogP2.14
Rot. Bonds2

About 3,4-difluoro-2-(1-oxopropan-2-yl)benzonitrile

3,4-difluoro-2-(1-oxopropan-2-yl)benzonitrile (PubChem CID 89173719) has the molecular formula C10H7F2NO and a molecular weight of 195.17 g/mol. Its IUPAC name is 3,4-difluoro-2-(1-oxopropan-2-yl)benzonitrile.

Molecular Properties

Compound Name3,4-difluoro-2-(1-oxopropan-2-yl)benzonitrile
PubChem CID89173719
Molecular FormulaC10H7F2NO
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name3,4-difluoro-2-(1-oxopropan-2-yl)benzonitrile
SMILESCC(C=O)c1c(C#N)ccc(F)c1F
InChIInChI=1S/C10H7F2NO/c1-6(5-14)9-7(4-13)2-3-8(11)10(9)12/h2-3,5-6H,1H3
InChIKeyPTAQWGPHIGWXQA-UHFFFAOYSA-N
XLogP2.14
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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2-[1-[5-ethyl-5-[(4-fluorophenyl)methyl]-3,6-dioxopiperazin-2-yl]ethyl]-3,4-difluorobenzonitrile
CID 68789215
3-formyl-2-propan-2-ylbenzonitrile
CID 13170202
2-(cyanomethyl)-3,4-difluorobenzonitrile
CID 130896726
2,4-difluoro-3-methoxybenzonitrile
CID 3862763
2,3-difluoro-6-propan-2-ylbenzonitrile
CID 59589200
2-fluoro-4-propan-2-ylbenzonitrile
CID 59836617
4-fluoro-2-methoxybenzene-1,3-dicarbonitrile
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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-(1-oxopropan-2-yl)benzonitrile?
The IUPAC name of 3,4-difluoro-2-(1-oxopropan-2-yl)benzonitrile (CID 89173719) is 3,4-difluoro-2-(1-oxopropan-2-yl)benzonitrile.
What is the SMILES notation for 3,4-difluoro-2-(1-oxopropan-2-yl)benzonitrile?
The canonical SMILES for 3,4-difluoro-2-(1-oxopropan-2-yl)benzonitrile is CC(C=O)c1c(C#N)ccc(F)c1F.
What is the InChIKey of 3,4-difluoro-2-(1-oxopropan-2-yl)benzonitrile?
The InChIKey is PTAQWGPHIGWXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2NO/c1-6(5-14)9-7(4-13)2-3-8(11)10(9)12/h2-3,5-6H,1H3.
What are the key properties of 3,4-difluoro-2-(1-oxopropan-2-yl)benzonitrile?
3,4-difluoro-2-(1-oxopropan-2-yl)benzonitrile has a molecular weight of 195.17 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-(1-oxopropan-2-yl)benzonitrile is sourced from PubChem (CID 89173719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).