methyl 3,5-difluorobenzoate

C8H6F2O2 — CID 2775360

IUPACmethyl 3,5-difluorobenzoate
SMILESCOC(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C8H6F2O2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,1H3
InChIKeyJBEJPGWPXIIQBB-UHFFFAOYSA-N
MW172.13 g/mol
LogP1.75
Rot. Bonds1

About methyl 3,5-difluorobenzoate

methyl 3,5-difluorobenzoate (PubChem CID 2775360) has the molecular formula C8H6F2O2 and a molecular weight of 172.13 g/mol. Its IUPAC name is methyl 3,5-difluorobenzoate.

Molecular Properties

Compound Namemethyl 3,5-difluorobenzoate
PubChem CID2775360
Molecular FormulaC8H6F2O2
Molecular Weight172.13 g/mol
Exact Mass172.03
IUPAC Namemethyl 3,5-difluorobenzoate
SMILESCOC(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C8H6F2O2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,1H3
InChIKeyJBEJPGWPXIIQBB-UHFFFAOYSA-N
XLogP1.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.13
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-fluoro-5-propan-2-ylbenzoate
CID 103186417
methyl 3-(aminomethyl)-5-fluorobenzoate;hydrochloride
CID 129319989
methyl 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoate
CID 142582139
methyl 3-fluorobenzoate
CID 521184
methyl 3-(aminooxymethyl)-5-fluorobenzoate
CID 59478850
methyl 3,5-difluoro-4-methylbenzoate
CID 91655032
(3-fluoro-5-iodophenyl)methanol;methyl 3-fluoro-5-iodobenzoate
CID 118049798
CID 170307924
CID 170307924
methyl 3-fluoro-5-(6-sulfanylidene-1H-pyridin-2-yl)benzoate
CID 106522924
methyl 3-(3,5-difluorophenyl)-3-oxopropanoate
CID 69051625
methyl 3-fluoro-4,5-dihydroxybenzoate
CID 89407915
methyl 3-[(3,5-difluorobenzoyl)amino]-4-methylbenzoate
CID 8919868

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-difluorobenzoate?
The IUPAC name of methyl 3,5-difluorobenzoate (CID 2775360) is methyl 3,5-difluorobenzoate.
What is the SMILES notation for methyl 3,5-difluorobenzoate?
The canonical SMILES for methyl 3,5-difluorobenzoate is COC(=O)c1cc(F)cc(F)c1.
What is the InChIKey of methyl 3,5-difluorobenzoate?
The InChIKey is JBEJPGWPXIIQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2O2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,1H3.
What are the key properties of methyl 3,5-difluorobenzoate?
methyl 3,5-difluorobenzoate has a molecular weight of 172.13 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-difluorobenzoate is sourced from PubChem (CID 2775360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).