1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid

C17H23FO4 — CID 117495347

IUPAC1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid
SMILESCOc1cc(C(C)F)cc(C2(C(=O)O)CCCCC2)c1OC
InChIInChI=1S/C17H23FO4/c1-11(18)12-9-13(15(22-3)14(10-12)21-2)17(16(19)20)7-5-4-6-8-17/h9-11H,4-8H2,1-3H3,(H,19,20)
InChIKeyKRGJTTFYLFCZSV-UHFFFAOYSA-N
MW310.37 g/mol
LogP4.02
Rot. Bonds5

About 1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid

1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid (PubChem CID 117495347) has the molecular formula C17H23FO4 and a molecular weight of 310.37 g/mol. Its IUPAC name is 1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid
PubChem CID117495347
Molecular FormulaC17H23FO4
Molecular Weight310.37 g/mol
Exact Mass310.16
IUPAC Name1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid
SMILESCOc1cc(C(C)F)cc(C2(C(=O)O)CCCCC2)c1OC
InChIInChI=1S/C17H23FO4/c1-11(18)12-9-13(15(22-3)14(10-12)21-2)17(16(19)20)7-5-4-6-8-17/h9-11H,4-8H2,1-3H3,(H,19,20)
InChIKeyKRGJTTFYLFCZSV-UHFFFAOYSA-N
XLogP4.02
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid
CID 117477555
1-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]cyclopentane-1-carboxylic acid
CID 117477567
1-(2-hydroxy-3-methoxy-5-propan-2-ylphenyl)cyclopentane-1-carboxylic acid
CID 117446153
1-(2,3-dimethoxy-5-methylphenyl)cyclobutane-1-carboxylic acid
CID 117379031
1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclobutane-1-carboxylic acid
CID 117424265
1-(3-chloro-2-methoxy-5-propan-2-ylphenyl)cyclopentane-1-carboxylic acid
CID 117478165
1-[5-(difluoromethyl)-3-fluoro-2-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117437881
1-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)cyclohexane-1-carboxylic acid
CID 117480789
1-(5-fluoro-2,3-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 117352658
1-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)cyclopentane-1-carboxylic acid
CID 117497834
1-[1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]cyclopropyl]ethanamine
CID 117422055
1-[3-(difluoromethyl)-5-fluoro-2-methoxyphenyl]cyclohexane-1-carboxylic acid
CID 117486934

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid (CID 117495347) is 1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid is COc1cc(C(C)F)cc(C2(C(=O)O)CCCCC2)c1OC.
What is the InChIKey of 1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid?
The InChIKey is KRGJTTFYLFCZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO4/c1-11(18)12-9-13(15(22-3)14(10-12)21-2)17(16(19)20)7-5-4-6-8-17/h9-11H,4-8H2,1-3H3,(H,19,20).
What are the key properties of 1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid?
1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid has a molecular weight of 310.37 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117495347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).