ethyl 2,3-difluoro-5-methylbenzoate

C10H10F2O2 — CID 122129684

IUPACethyl 2,3-difluoro-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)cc(F)c1F
InChIInChI=1S/C10H10F2O2/c1-3-14-10(13)7-4-6(2)5-8(11)9(7)12/h4-5H,3H2,1-2H3
InChIKeyALDMYMIBKBJISA-UHFFFAOYSA-N
MW200.18 g/mol
LogP2.45
Rot. Bonds2

About ethyl 2,3-difluoro-5-methylbenzoate

ethyl 2,3-difluoro-5-methylbenzoate (PubChem CID 122129684) has the molecular formula C10H10F2O2 and a molecular weight of 200.18 g/mol. Its IUPAC name is ethyl 2,3-difluoro-5-methylbenzoate.

Molecular Properties

Compound Nameethyl 2,3-difluoro-5-methylbenzoate
PubChem CID122129684
Molecular FormulaC10H10F2O2
Molecular Weight200.18 g/mol
Exact Mass200.06
IUPAC Nameethyl 2,3-difluoro-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)cc(F)c1F
InChIInChI=1S/C10H10F2O2/c1-3-14-10(13)7-4-6(2)5-8(11)9(7)12/h4-5H,3H2,1-2H3
InChIKeyALDMYMIBKBJISA-UHFFFAOYSA-N
XLogP2.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.18
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2,3,5-trifluoro-4-hydroxybenzoate
CID 46311393
ethyl 2,3-difluorobenzoate
CID 2761174
ethyl 2-fluoro-5-methylbenzoate;2-fluoro-5-methylbenzoic acid
CID 158020470
4-ethoxycarbonyl-2,5-difluorobenzoic acid
CID 22961761
ethyl 4,5-difluoro-2-hydroxybenzoate
CID 18452909
ethyl 4-(2-ethoxy-2-oxoethyl)-2,3,5-trifluorobenzoate
CID 22666446
ethyl 2-ethyl-3,5-dimethylbenzoate
CID 152572312
propyl 2,3,4,5-tetrafluorobenzoate
CID 78968858
methyl 2-amino-3-[(2-amino-3-ethoxycarbonyl-5-methylphenyl)disulfanyl]-5-methylbenzoate
CID 170667653
2-bromo-1-(2,3-difluoro-5-methylphenyl)ethanone
CID 118838056
ethyl 2,3,4-trichloro-5-fluorobenzoate
CID 81445840
ethyl 3-amino-4,5-difluorobenzoate
CID 130981577

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-difluoro-5-methylbenzoate?
The IUPAC name of ethyl 2,3-difluoro-5-methylbenzoate (CID 122129684) is ethyl 2,3-difluoro-5-methylbenzoate.
What is the SMILES notation for ethyl 2,3-difluoro-5-methylbenzoate?
The canonical SMILES for ethyl 2,3-difluoro-5-methylbenzoate is CCOC(=O)c1cc(C)cc(F)c1F.
What is the InChIKey of ethyl 2,3-difluoro-5-methylbenzoate?
The InChIKey is ALDMYMIBKBJISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O2/c1-3-14-10(13)7-4-6(2)5-8(11)9(7)12/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 2,3-difluoro-5-methylbenzoate?
ethyl 2,3-difluoro-5-methylbenzoate has a molecular weight of 200.18 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-difluoro-5-methylbenzoate is sourced from PubChem (CID 122129684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).