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

C16H21FO4 — CID 117477555

IUPAC1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid
SMILESCOc1cc(CF)cc(C2(C(=O)O)CCCCC2)c1OC
InChIInChI=1S/C16H21FO4/c1-20-13-9-11(10-17)8-12(14(13)21-2)16(15(18)19)6-4-3-5-7-16/h8-9H,3-7,10H2,1-2H3,(H,18,19)
InChIKeyAAZKRRBDOLULCD-UHFFFAOYSA-N
MW296.34 g/mol
LogP3.46
Rot. Bonds5

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

1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid (PubChem CID 117477555) has the molecular formula C16H21FO4 and a molecular weight of 296.34 g/mol. Its IUPAC name is 1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid
PubChem CID117477555
Molecular FormulaC16H21FO4
Molecular Weight296.34 g/mol
Exact Mass296.14
IUPAC Name1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid
SMILESCOc1cc(CF)cc(C2(C(=O)O)CCCCC2)c1OC
InChIInChI=1S/C16H21FO4/c1-20-13-9-11(10-17)8-12(14(13)21-2)16(15(18)19)6-4-3-5-7-16/h8-9H,3-7,10H2,1-2H3,(H,18,19)
InChIKeyAAZKRRBDOLULCD-UHFFFAOYSA-N
XLogP3.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclobutane-1-carboxylic acid
CID 117424265
1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid
CID 117495347
1-(2,3-dimethoxy-5-methylphenyl)cyclobutane-1-carboxylic acid
CID 117379031
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-(fluoromethyl)-2,3-dimethoxyphenyl]cyclopropyl]methanamine
CID 117351120
1-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]cyclohexane-1-carboxylic acid
CID 117489779
1-(4-hydroxy-2,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117383425
1-(5-chloro-2,3-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 117394916
1-(4-bromo-2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117498389
1-(5-fluoro-2-methoxy-3-methylphenyl)cyclohexane-1-carboxylic acid
CID 117419827
1-(2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 23151680

Frequently Asked Questions

What is the IUPAC name of 1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid (CID 117477555) is 1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid is COc1cc(CF)cc(C2(C(=O)O)CCCCC2)c1OC.
What is the InChIKey of 1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid?
The InChIKey is AAZKRRBDOLULCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO4/c1-20-13-9-11(10-17)8-12(14(13)21-2)16(15(18)19)6-4-3-5-7-16/h8-9H,3-7,10H2,1-2H3,(H,18,19).
What are the key properties of 1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid?
1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid has a molecular weight of 296.34 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117477555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).