3-[2-(difluoromethoxy)phenyl]but-2-enenitrile

C11H9F2NO — CID 76915986

IUPAC3-[2-(difluoromethoxy)phenyl]but-2-enenitrile
SMILESCC(=CC#N)c1ccccc1OC(F)F
InChIInChI=1S/C11H9F2NO/c1-8(6-7-14)9-4-2-3-5-10(9)15-11(12)13/h2-6,11H,1H3
InChIKeyQGMQGTXMJVPFKT-UHFFFAOYSA-N
MW209.20 g/mol
LogP3.21
Rot. Bonds3

About 3-[2-(difluoromethoxy)phenyl]but-2-enenitrile

3-[2-(difluoromethoxy)phenyl]but-2-enenitrile (PubChem CID 76915986) has the molecular formula C11H9F2NO and a molecular weight of 209.20 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)phenyl]but-2-enenitrile.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)phenyl]but-2-enenitrile
PubChem CID76915986
Molecular FormulaC11H9F2NO
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name3-[2-(difluoromethoxy)phenyl]but-2-enenitrile
SMILESCC(=CC#N)c1ccccc1OC(F)F
InChIInChI=1S/C11H9F2NO/c1-8(6-7-14)9-4-2-3-5-10(9)15-11(12)13/h2-6,11H,1H3
InChIKeyQGMQGTXMJVPFKT-UHFFFAOYSA-N
XLogP3.21
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-[2-(difluoromethoxy)phenyl]pent-3-en-2-ol
CID 103971139
3-(2-fluorophenyl)but-2-enenitrile
CID 76913879
2-[2-(difluoromethoxy)benzoyl]propanedinitrile
CID 112732107
N-(1-cyanoethyl)-2-(difluoromethoxy)benzamide
CID 61121836
(E)-3-(2-aminophenyl)but-2-enenitrile
CID 12520881
1-(1-diazoethyl)-2-(difluoromethoxy)benzene
CID 156625220
methyl N-[1-[2-(difluoromethoxy)phenyl]ethenylamino]carbamate
CID 2386816
(Z)-3-[2-(difluoromethoxy)phenyl]-N-(4-hydroxy-2-methylpentyl)but-2-enamide
CID 111970449
(Z)-3-[2-(difluoromethoxy)phenyl]-N-(1-hydroxypentan-3-yl)but-2-enamide
CID 109478866
2-(difluoromethoxy)-N-methylbenzamide;ethane
CID 155585824
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(difluoromethoxy)benzamide
CID 39963779
2-(difluoromethoxy)-N-ethylbenzamide
CID 60644731

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)phenyl]but-2-enenitrile?
The IUPAC name of 3-[2-(difluoromethoxy)phenyl]but-2-enenitrile (CID 76915986) is 3-[2-(difluoromethoxy)phenyl]but-2-enenitrile.
What is the SMILES notation for 3-[2-(difluoromethoxy)phenyl]but-2-enenitrile?
The canonical SMILES for 3-[2-(difluoromethoxy)phenyl]but-2-enenitrile is CC(=CC#N)c1ccccc1OC(F)F.
What is the InChIKey of 3-[2-(difluoromethoxy)phenyl]but-2-enenitrile?
The InChIKey is QGMQGTXMJVPFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO/c1-8(6-7-14)9-4-2-3-5-10(9)15-11(12)13/h2-6,11H,1H3.
What are the key properties of 3-[2-(difluoromethoxy)phenyl]but-2-enenitrile?
3-[2-(difluoromethoxy)phenyl]but-2-enenitrile has a molecular weight of 209.20 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)phenyl]but-2-enenitrile is sourced from PubChem (CID 76915986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).