1,2-difluoro-3-methoxybenzene;methyl 5-methyloxolane-2-carboxylate

C14H18F2O4 — CID 178082904

IUPAC1,2-difluoro-3-methoxybenzene;methyl 5-methyloxolane-2-carboxylate
SMILESCOC(=O)C1CCC(C)O1.COc1cccc(F)c1F
InChIInChI=1S/C7H6F2O.C7H12O3/c1-10-6-4-2-3-5(8)7(6)9;1-5-3-4-6(10-5)7(8)9-2/h2-4H,1H3;5-6H,3-4H2,1-2H3
InChIKeyLYTJISHHKJUTFS-UHFFFAOYSA-N
MW288.29 g/mol
LogP2.70
Rot. Bonds2

About 1,2-difluoro-3-methoxybenzene;methyl 5-methyloxolane-2-carboxylate

1,2-difluoro-3-methoxybenzene;methyl 5-methyloxolane-2-carboxylate (PubChem CID 178082904) has the molecular formula C14H18F2O4 and a molecular weight of 288.29 g/mol. Its IUPAC name is 1,2-difluoro-3-methoxybenzene;methyl 5-methyloxolane-2-carboxylate.

Molecular Properties

Compound Name1,2-difluoro-3-methoxybenzene;methyl 5-methyloxolane-2-carboxylate
PubChem CID178082904
Molecular FormulaC14H18F2O4
Molecular Weight288.29 g/mol
Exact Mass288.12
IUPAC Name1,2-difluoro-3-methoxybenzene;methyl 5-methyloxolane-2-carboxylate
SMILESCOC(=O)C1CCC(C)O1.COc1cccc(F)c1F
InChIInChI=1S/C7H6F2O.C7H12O3/c1-10-6-4-2-3-5(8)7(6)9;1-5-3-4-6(10-5)7(8)9-2/h2-4H,1H3;5-6H,3-4H2,1-2H3
InChIKeyLYTJISHHKJUTFS-UHFFFAOYSA-N
XLogP2.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-fluoro-2-methoxybenzene;5-methyloxolane-2-carboxylic acid
CID 176996277
1,2-difluoro-3-methoxybenzene;5-methyl-N-[2-(methylamino)-4-pyridinyl]oxolane-2-carboxamide
CID 166161077
1,2-difluoro-3-methoxybenzene;N-[2-(hydroxymethyl)-3-methylimidazol-4-yl]-5-methyloxolane-2-carboxamide
CID 166160892
1,2-difluoro-3-methoxybenzene;N-[6-(hydroxymethyl)pyrazin-2-yl]-5-methyloxolane-2-carboxamide
CID 166160830
N-(3H-benzimidazol-5-yl)-5-methyloxolane-2-carboxamide;1,2-difluoro-3-methoxybenzene
CID 166160168
1,2-difluoro-3-methoxybenzene;(2R)-N-(3-hydroxy-2,3-dihydrofuro[3,2-b]pyridin-6-yl)-5-methyloxolane-2-carboxamide
CID 166160281
acetic acid;1,2-difluoro-3-methoxybenzene;2-methyloxolane
CID 171794666
2,3-difluorophenol;5-methyloxolane-2-carboxylic acid
CID 166160013
1,2-difluoro-3-methoxybenzene;ethane;4-[methyl-(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide
CID 177358249
1,2-difluoro-3-methoxybenzene;5-methyl-N-(2-methyl-4-pyridinyl)oxolane-2-carboxamide;6-oxa-3-azabicyclo[3.1.1]heptane-3-carbaldehyde
CID 166159460
1,2-difluoro-3-methoxybenzene;ethane;N-[2-[2-(methylamino)ethoxy]ethyl]-4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide
CID 177357824
1,2-difluoro-3-methoxybenzene;methanol;2-methyl-6-(5-methyloxolan-2-yl)-3-methylsulfanyl-1H-pyridin-4-one
CID 176996456

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-3-methoxybenzene;methyl 5-methyloxolane-2-carboxylate?
The IUPAC name of 1,2-difluoro-3-methoxybenzene;methyl 5-methyloxolane-2-carboxylate (CID 178082904) is 1,2-difluoro-3-methoxybenzene;methyl 5-methyloxolane-2-carboxylate.
What is the SMILES notation for 1,2-difluoro-3-methoxybenzene;methyl 5-methyloxolane-2-carboxylate?
The canonical SMILES for 1,2-difluoro-3-methoxybenzene;methyl 5-methyloxolane-2-carboxylate is COC(=O)C1CCC(C)O1.COc1cccc(F)c1F.
What is the InChIKey of 1,2-difluoro-3-methoxybenzene;methyl 5-methyloxolane-2-carboxylate?
The InChIKey is LYTJISHHKJUTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F2O.C7H12O3/c1-10-6-4-2-3-5(8)7(6)9;1-5-3-4-6(10-5)7(8)9-2/h2-4H,1H3;5-6H,3-4H2,1-2H3.
What are the key properties of 1,2-difluoro-3-methoxybenzene;methyl 5-methyloxolane-2-carboxylate?
1,2-difluoro-3-methoxybenzene;methyl 5-methyloxolane-2-carboxylate has a molecular weight of 288.29 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-3-methoxybenzene;methyl 5-methyloxolane-2-carboxylate is sourced from PubChem (CID 178082904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).