3-(difluoromethoxy)-2-methoxybenzoate

C9H7F2O4- — CID 170682141

IUPAC3-(difluoromethoxy)-2-methoxybenzoate
SMILESCOc1c(OC(F)F)cccc1C(=O)[O-]
InChIInChI=1S/C9H8F2O4/c1-14-7-5(8(12)13)3-2-4-6(7)15-9(10)11/h2-4,9H,1H3,(H,12,13)/p-1
InChIKeyIOGPQDZBIZNSRJ-UHFFFAOYSA-M
MW217.15 g/mol
LogP0.66
Rot. Bonds4

About 3-(difluoromethoxy)-2-methoxybenzoate

3-(difluoromethoxy)-2-methoxybenzoate (PubChem CID 170682141) has the molecular formula C9H7F2O4- and a molecular weight of 217.15 g/mol. Its IUPAC name is 3-(difluoromethoxy)-2-methoxybenzoate.

Molecular Properties

Compound Name3-(difluoromethoxy)-2-methoxybenzoate
PubChem CID170682141
Molecular FormulaC9H7F2O4-
Molecular Weight217.15 g/mol
Exact Mass217.03
IUPAC Name3-(difluoromethoxy)-2-methoxybenzoate
SMILESCOc1c(OC(F)F)cccc1C(=O)[O-]
InChIInChI=1S/C9H8F2O4/c1-14-7-5(8(12)13)3-2-4-6(7)15-9(10)11/h2-4,9H,1H3,(H,12,13)/p-1
InChIKeyIOGPQDZBIZNSRJ-UHFFFAOYSA-M
XLogP0.66
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.15
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-bromo-1-[3-(difluoromethoxy)-2-methoxyphenyl]propan-2-one
CID 134615829
1,5-bis(difluoromethoxy)naphthalene
CID 166641341
1-[3-(difluoromethoxy)-2-methylphenyl]ethanone
CID 70867743
2-methoxybenzoate;hydrochloride
CID 18793456
N-[3-chloro-4-(difluoromethoxy)phenyl]-2,3-dimethoxybenzamide
CID 26901544
bis(2,3-dimethoxybenzoate);dioctyltin(2+)
CID 159937238
(2S)-2-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]propanoic acid
CID 119238118
2-[2-(dimethylazaniumyl)ethoxy]-3-methoxybenzoate
CID 42252513
2-chloro-1-[3-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134619579
3-bromo-1-[2-(difluoromethoxy)-3-methoxyphenyl]propan-1-one
CID 134625135
(4-methoxyphenyl) 2-(difluoromethoxy)benzoate
CID 55341813
2-(difluoromethoxy)-3-methoxy-N-(2-methylpropyl)benzamide
CID 134059564

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-2-methoxybenzoate?
The IUPAC name of 3-(difluoromethoxy)-2-methoxybenzoate (CID 170682141) is 3-(difluoromethoxy)-2-methoxybenzoate.
What is the SMILES notation for 3-(difluoromethoxy)-2-methoxybenzoate?
The canonical SMILES for 3-(difluoromethoxy)-2-methoxybenzoate is COc1c(OC(F)F)cccc1C(=O)[O-].
What is the InChIKey of 3-(difluoromethoxy)-2-methoxybenzoate?
The InChIKey is IOGPQDZBIZNSRJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8F2O4/c1-14-7-5(8(12)13)3-2-4-6(7)15-9(10)11/h2-4,9H,1H3,(H,12,13)/p-1.
What are the key properties of 3-(difluoromethoxy)-2-methoxybenzoate?
3-(difluoromethoxy)-2-methoxybenzoate has a molecular weight of 217.15 g/mol, XLogP of 0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-2-methoxybenzoate is sourced from PubChem (CID 170682141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).