acetic acid;1,2-difluoro-3-methoxybenzene;2-methyloxolane

C14H20F2O4 — CID 171794666

IUPACacetic acid;1,2-difluoro-3-methoxybenzene;2-methyloxolane
SMILESCC(=O)O.CC1CCCO1.COc1cccc(F)c1F
InChIInChI=1S/C7H6F2O.C5H10O.C2H4O2/c1-10-6-4-2-3-5(8)7(6)9;1-5-3-2-4-6-5;1-2(3)4/h2-4H,1H3;5H,2-4H2,1H3;1H3,(H,3,4)
InChIKeyMDRVEQWLANIOCC-UHFFFAOYSA-N
MW290.31 g/mol
LogP3.25
Rot. Bonds1

About acetic acid;1,2-difluoro-3-methoxybenzene;2-methyloxolane

acetic acid;1,2-difluoro-3-methoxybenzene;2-methyloxolane (PubChem CID 171794666) has the molecular formula C14H20F2O4 and a molecular weight of 290.31 g/mol. Its IUPAC name is acetic acid;1,2-difluoro-3-methoxybenzene;2-methyloxolane.

Molecular Properties

Compound Nameacetic acid;1,2-difluoro-3-methoxybenzene;2-methyloxolane
PubChem CID171794666
Molecular FormulaC14H20F2O4
Molecular Weight290.31 g/mol
Exact Mass290.13
IUPAC Nameacetic acid;1,2-difluoro-3-methoxybenzene;2-methyloxolane
SMILESCC(=O)O.CC1CCCO1.COc1cccc(F)c1F
InChIInChI=1S/C7H6F2O.C5H10O.C2H4O2/c1-10-6-4-2-3-5(8)7(6)9;1-5-3-2-4-6-5;1-2(3)4/h2-4H,1H3;5H,2-4H2,1H3;1H3,(H,3,4)
InChIKeyMDRVEQWLANIOCC-UHFFFAOYSA-N
XLogP3.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,2-difluoro-3-methoxybenzene;methyl 5-methyloxolane-2-carboxylate
CID 178082904
1-fluoro-2-methoxybenzene;5-methyloxolane-2-carboxylic acid
CID 176996277
2-(2-chloro-6-methoxyphenyl)oxane-3-carboxylic acid
CID 104818912
1,2-difluoro-3-methoxybenzene;3-methyl-3-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 178085434
1,2-difluoro-3-methoxybenzene;4-(oxolane-2-carbonylamino)pyridine-2-carboxamide
CID 156750201
(2-fluoro-3-methoxyphenyl)-(2-methyloxolan-3-yl)methanone
CID 115792913
1,2-difluoro-3-methoxybenzene;5-methylpiperidin-3-one
CID 177205822
(2,6-difluorophenyl)-(oxolan-2-yl)methanone
CID 65331301
cyclobutyl-(2-fluoro-3-methoxyphenyl)methanone
CID 82807656
methyl benzenesulfonate;2-methyloxolane
CID 174653753
2-methyloxolane;toluene
CID 66810937
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,6-dimethoxybenzoate
CID 23910544

Frequently Asked Questions

What is the IUPAC name of acetic acid;1,2-difluoro-3-methoxybenzene;2-methyloxolane?
The IUPAC name of acetic acid;1,2-difluoro-3-methoxybenzene;2-methyloxolane (CID 171794666) is acetic acid;1,2-difluoro-3-methoxybenzene;2-methyloxolane.
What is the SMILES notation for acetic acid;1,2-difluoro-3-methoxybenzene;2-methyloxolane?
The canonical SMILES for acetic acid;1,2-difluoro-3-methoxybenzene;2-methyloxolane is CC(=O)O.CC1CCCO1.COc1cccc(F)c1F.
What is the InChIKey of acetic acid;1,2-difluoro-3-methoxybenzene;2-methyloxolane?
The InChIKey is MDRVEQWLANIOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F2O.C5H10O.C2H4O2/c1-10-6-4-2-3-5(8)7(6)9;1-5-3-2-4-6-5;1-2(3)4/h2-4H,1H3;5H,2-4H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;1,2-difluoro-3-methoxybenzene;2-methyloxolane?
acetic acid;1,2-difluoro-3-methoxybenzene;2-methyloxolane has a molecular weight of 290.31 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1,2-difluoro-3-methoxybenzene;2-methyloxolane is sourced from PubChem (CID 171794666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).