methyl 2-cyano-3-(difluoromethoxy)-5-(difluoromethyl)benzoate

C11H7F4NO3 — CID 134646545

IUPACmethyl 2-cyano-3-(difluoromethoxy)-5-(difluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)F)cc(OC(F)F)c1C#N
InChIInChI=1S/C11H7F4NO3/c1-18-10(17)6-2-5(9(12)13)3-8(7(6)4-16)19-11(14)15/h2-3,9,11H,1H3
InChIKeyNAIGCRCGPXKRMJ-UHFFFAOYSA-N
MW277.17 g/mol
LogP2.88
Rot. Bonds4

About methyl 2-cyano-3-(difluoromethoxy)-5-(difluoromethyl)benzoate

methyl 2-cyano-3-(difluoromethoxy)-5-(difluoromethyl)benzoate (PubChem CID 134646545) has the molecular formula C11H7F4NO3 and a molecular weight of 277.17 g/mol. Its IUPAC name is methyl 2-cyano-3-(difluoromethoxy)-5-(difluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-(difluoromethoxy)-5-(difluoromethyl)benzoate
PubChem CID134646545
Molecular FormulaC11H7F4NO3
Molecular Weight277.17 g/mol
Exact Mass277.04
IUPAC Namemethyl 2-cyano-3-(difluoromethoxy)-5-(difluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)F)cc(OC(F)F)c1C#N
InChIInChI=1S/C11H7F4NO3/c1-18-10(17)6-2-5(9(12)13)3-8(7(6)4-16)19-11(14)15/h2-3,9,11H,1H3
InChIKeyNAIGCRCGPXKRMJ-UHFFFAOYSA-N
XLogP2.88
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.17
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-cyano-5-(difluoromethyl)-3-methylbenzoate
CID 134646972
methyl 5-cyano-2-(difluoromethoxy)-4-methylbenzoate
CID 134646721
methyl 2-cyano-5-(difluoromethoxy)-4-fluorobenzoate
CID 134646530
methyl 2-cyano-5-(difluoromethoxy)-4-formylbenzoate
CID 134646562
methyl 5-cyano-3-(difluoromethoxy)-2-(difluoromethyl)benzoate
CID 134646334
methyl 2-chloro-3-cyano-4-(difluoromethoxy)benzoate
CID 134646095
methyl 3-chloro-2-cyano-4-(difluoromethoxy)benzoate
CID 134646099
methyl 3-cyano-2-(difluoromethoxy)-4-methylbenzoate
CID 134646354
methyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate
CID 134646581
ethyl 2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoate
CID 134645499
methyl 2-cyano-3-(difluoromethyl)-5-hydroxybenzoate
CID 131334678
2-acetyl-6-(difluoromethoxy)-4-methylbenzonitrile
CID 131277260

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-(difluoromethoxy)-5-(difluoromethyl)benzoate?
The IUPAC name of methyl 2-cyano-3-(difluoromethoxy)-5-(difluoromethyl)benzoate (CID 134646545) is methyl 2-cyano-3-(difluoromethoxy)-5-(difluoromethyl)benzoate.
What is the SMILES notation for methyl 2-cyano-3-(difluoromethoxy)-5-(difluoromethyl)benzoate?
The canonical SMILES for methyl 2-cyano-3-(difluoromethoxy)-5-(difluoromethyl)benzoate is COC(=O)c1cc(C(F)F)cc(OC(F)F)c1C#N.
What is the InChIKey of methyl 2-cyano-3-(difluoromethoxy)-5-(difluoromethyl)benzoate?
The InChIKey is NAIGCRCGPXKRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F4NO3/c1-18-10(17)6-2-5(9(12)13)3-8(7(6)4-16)19-11(14)15/h2-3,9,11H,1H3.
What are the key properties of methyl 2-cyano-3-(difluoromethoxy)-5-(difluoromethyl)benzoate?
methyl 2-cyano-3-(difluoromethoxy)-5-(difluoromethyl)benzoate has a molecular weight of 277.17 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-(difluoromethoxy)-5-(difluoromethyl)benzoate is sourced from PubChem (CID 134646545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).