2-[2-(difluoromethoxy)benzoyl]propanedinitrile

C11H6F2N2O2 — CID 112732107

IUPAC2-[2-(difluoromethoxy)benzoyl]propanedinitrile
SMILESN#CC(C#N)C(=O)c1ccccc1OC(F)F
InChIInChI=1S/C11H6F2N2O2/c12-11(13)17-9-4-2-1-3-8(9)10(16)7(5-14)6-15/h1-4,7,11H
InChIKeyMPBXZYWZLQEGHW-UHFFFAOYSA-N
MW236.18 g/mol
LogP2.13
Rot. Bonds4

About 2-[2-(difluoromethoxy)benzoyl]propanedinitrile

2-[2-(difluoromethoxy)benzoyl]propanedinitrile (PubChem CID 112732107) has the molecular formula C11H6F2N2O2 and a molecular weight of 236.18 g/mol. Its IUPAC name is 2-[2-(difluoromethoxy)benzoyl]propanedinitrile.

Molecular Properties

Compound Name2-[2-(difluoromethoxy)benzoyl]propanedinitrile
PubChem CID112732107
Molecular FormulaC11H6F2N2O2
Molecular Weight236.18 g/mol
Exact Mass236.04
IUPAC Name2-[2-(difluoromethoxy)benzoyl]propanedinitrile
SMILESN#CC(C#N)C(=O)c1ccccc1OC(F)F
InChIInChI=1S/C11H6F2N2O2/c12-11(13)17-9-4-2-1-3-8(9)10(16)7(5-14)6-15/h1-4,7,11H
InChIKeyMPBXZYWZLQEGHW-UHFFFAOYSA-N
XLogP2.13
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-cyanoethyl)-2-(difluoromethoxy)benzamide
CID 61121836
2-(difluoromethoxy)-N-methylbenzamide;ethane
CID 155585824
(3-cyanophenyl) 2-(difluoromethoxy)benzoate
CID 18080102
3-[2-(difluoromethoxy)phenyl]but-2-enenitrile
CID 76915986
3-chloro-1-[2-(difluoromethoxy)phenyl]propan-1-one
CID 175668326
1-[2-(difluoromethoxy)phenyl]-2-pyridin-2-ylpropan-1-one
CID 66446206
[2-(difluoromethoxy)phenyl]-(2,4-difluorophenyl)methanone
CID 43337704
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(difluoromethoxy)benzamide
CID 39963779
1-[2-(difluoromethoxy)phenyl]-2-phenylethanone
CID 61079927
2-(difluoromethoxy)-N-ethylbenzamide
CID 60644731
N-(1-cyanocyclohexyl)-2-(difluoromethoxy)benzamide
CID 60704762
N-(2-cyanobutan-2-yl)-2-(difluoromethoxy)benzamide
CID 61119977

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethoxy)benzoyl]propanedinitrile?
The IUPAC name of 2-[2-(difluoromethoxy)benzoyl]propanedinitrile (CID 112732107) is 2-[2-(difluoromethoxy)benzoyl]propanedinitrile.
What is the SMILES notation for 2-[2-(difluoromethoxy)benzoyl]propanedinitrile?
The canonical SMILES for 2-[2-(difluoromethoxy)benzoyl]propanedinitrile is N#CC(C#N)C(=O)c1ccccc1OC(F)F.
What is the InChIKey of 2-[2-(difluoromethoxy)benzoyl]propanedinitrile?
The InChIKey is MPBXZYWZLQEGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F2N2O2/c12-11(13)17-9-4-2-1-3-8(9)10(16)7(5-14)6-15/h1-4,7,11H.
What are the key properties of 2-[2-(difluoromethoxy)benzoyl]propanedinitrile?
2-[2-(difluoromethoxy)benzoyl]propanedinitrile has a molecular weight of 236.18 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethoxy)benzoyl]propanedinitrile is sourced from PubChem (CID 112732107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).