1-[2-(1-fluoroethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid

C14H17FO3 — CID 117383748

IUPAC1-[2-(1-fluoroethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid
SMILESCOc1cccc(C2(C(=O)O)CCC2)c1C(C)F
InChIInChI=1S/C14H17FO3/c1-9(15)12-10(5-3-6-11(12)18-2)14(13(16)17)7-4-8-14/h3,5-6,9H,4,7-8H2,1-2H3,(H,16,17)
InChIKeyQMCJJEHZGGNHMM-UHFFFAOYSA-N
MW252.28 g/mol
LogP3.23
Rot. Bonds4

About 1-[2-(1-fluoroethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid

1-[2-(1-fluoroethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid (PubChem CID 117383748) has the molecular formula C14H17FO3 and a molecular weight of 252.28 g/mol. Its IUPAC name is 1-[2-(1-fluoroethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1-fluoroethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid
PubChem CID117383748
Molecular FormulaC14H17FO3
Molecular Weight252.28 g/mol
Exact Mass252.12
IUPAC Name1-[2-(1-fluoroethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid
SMILESCOc1cccc(C2(C(=O)O)CCC2)c1C(C)F
InChIInChI=1S/C14H17FO3/c1-9(15)12-10(5-3-6-11(12)18-2)14(13(16)17)7-4-8-14/h3,5-6,9H,4,7-8H2,1-2H3,(H,16,17)
InChIKeyQMCJJEHZGGNHMM-UHFFFAOYSA-N
XLogP3.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(difluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117393640
1-[2-(difluoromethyl)-3-methoxyphenyl]cyclohexane-1-carboxylic acid
CID 117457679
1-[3-chloro-2-(1-fluoroethyl)phenyl]cyclobutane-1-carboxylic acid
CID 117395054
1-[3-(1-fluoroethyl)-2-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117383747
1-(2-hydroxy-3-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117344782
1-[2-(fluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117348893
1-(2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 23151680
1-[3-(1-fluoroethyl)-2-methoxyphenyl]cyclopropane-1-carboxylic acid
CID 117348864
1-(2-cyclopropyloxy-3-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117410189
1-[2-(difluoromethyl)-6-methoxyphenyl]cyclopentane-1-carboxylic acid
CID 117428762
1-(3-fluoro-2-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117490420
1-[1-[2-(1-fluoroethyl)-3-methoxyphenyl]cyclopropyl]ethanamine
CID 117347308

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-fluoroethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[2-(1-fluoroethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid (CID 117383748) is 1-[2-(1-fluoroethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(1-fluoroethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[2-(1-fluoroethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid is COc1cccc(C2(C(=O)O)CCC2)c1C(C)F.
What is the InChIKey of 1-[2-(1-fluoroethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid?
The InChIKey is QMCJJEHZGGNHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO3/c1-9(15)12-10(5-3-6-11(12)18-2)14(13(16)17)7-4-8-14/h3,5-6,9H,4,7-8H2,1-2H3,(H,16,17).
What are the key properties of 1-[2-(1-fluoroethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid?
1-[2-(1-fluoroethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid has a molecular weight of 252.28 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-fluoroethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117383748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).