1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid

C8H13FO4 — CID 166778980

IUPAC1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid
SMILESCOC1(OC)CC(CF)(C(=O)O)C1
InChIInChI=1S/C8H13FO4/c1-12-8(13-2)3-7(4-8,5-9)6(10)11/h3-5H2,1-2H3,(H,10,11)
InChIKeyXHWCHPTYJVOHMG-UHFFFAOYSA-N
MW192.19 g/mol
LogP0.81
Rot. Bonds4

About 1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid

1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid (PubChem CID 166778980) has the molecular formula C8H13FO4 and a molecular weight of 192.19 g/mol. Its IUPAC name is 1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid
PubChem CID166778980
Molecular FormulaC8H13FO4
Molecular Weight192.19 g/mol
Exact Mass192.08
IUPAC Name1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid
SMILESCOC1(OC)CC(CF)(C(=O)O)C1
InChIInChI=1S/C8H13FO4/c1-12-8(13-2)3-7(4-8,5-9)6(10)11/h3-5H2,1-2H3,(H,10,11)
InChIKeyXHWCHPTYJVOHMG-UHFFFAOYSA-N
XLogP0.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.19
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3,3-Dimethoxy-1-methylcyclobutanecarboxylic acid
CID 72208116
Methyl 1-(fluoromethyl)-3-hydroxycyclobutane-1-carboxylate
CID 165881579
1-Fluoro-3,3-dimethoxycyclobutane-1-carboxylic acid
CID 170914535
2-Trifluoromethyl-4,4-dimethoxypentanoic acid
CID 129813809
Isopropyl 1-(fluoromethyl)-3,3-dimethoxycyclobutanecarboxylate
CID 118062488
Propyl 1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate
CID 156877221
1-(Difluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid
CID 166771844
3,3-Dimethoxycyclobutane-1,1-dicarboxylic acid
CID 53629066
Methyl 3,3-dimethoxy-1-methyl-cyclobutanecarboxylate
CID 86811238
Methyl 3,3-dimethoxy-1-(trifluoromethyl)cyclobutane-1-carboxylate
CID 179087583
Methyl 3-hydroxy-1,3-dimethyl-cyclobutanecarboxylate
CID 131380944
3,3-Diethoxy-1-methylcyclobutane-1-carboxylic acid
CID 132353832

Frequently Asked Questions

What is the IUPAC name of 1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid?
The IUPAC name of 1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid (CID 166778980) is 1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid is COC1(OC)CC(CF)(C(=O)O)C1.
What is the InChIKey of 1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid?
The InChIKey is XHWCHPTYJVOHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO4/c1-12-8(13-2)3-7(4-8,5-9)6(10)11/h3-5H2,1-2H3,(H,10,11).
What are the key properties of 1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid?
1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid has a molecular weight of 192.19 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 166778980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).