1-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]cyclopentane-1-carboxylic acid

C16H21FO4 — CID 117477567

IUPAC1-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]cyclopentane-1-carboxylic acid
SMILESCOc1cc(C2(C(=O)O)CCCC2)cc(C(C)F)c1OC
InChIInChI=1S/C16H21FO4/c1-10(17)12-8-11(9-13(20-2)14(12)21-3)16(15(18)19)6-4-5-7-16/h8-10H,4-7H2,1-3H3,(H,18,19)
InChIKeyZVDBFJPUWSHRPB-UHFFFAOYSA-N
MW296.34 g/mol
LogP3.63
Rot. Bonds5

About 1-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]cyclopentane-1-carboxylic acid

1-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]cyclopentane-1-carboxylic acid (PubChem CID 117477567) has the molecular formula C16H21FO4 and a molecular weight of 296.34 g/mol. Its IUPAC name is 1-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]cyclopentane-1-carboxylic acid
PubChem CID117477567
Molecular FormulaC16H21FO4
Molecular Weight296.34 g/mol
Exact Mass296.14
IUPAC Name1-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]cyclopentane-1-carboxylic acid
SMILESCOc1cc(C2(C(=O)O)CCCC2)cc(C(C)F)c1OC
InChIInChI=1S/C16H21FO4/c1-10(17)12-8-11(9-13(20-2)14(12)21-3)16(15(18)19)6-4-5-7-16/h8-10H,4-7H2,1-3H3,(H,18,19)
InChIKeyZVDBFJPUWSHRPB-UHFFFAOYSA-N
XLogP3.63
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 ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]cyclopropane-1-carboxylic acid
CID 117424245
1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid
CID 117495347
1-(3-hydroxy-4,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117383430
1-(3-methoxy-4-propan-2-ylphenyl)cyclopentane-1-carboxylic acid
CID 117410626
1-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)cyclohexane-1-carboxylic acid
CID 117474947
1-[3-(1-fluoroethyl)-2-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117383747
1-[3-(1-fluoroethyl)-2-methoxyphenyl]cyclopropane-1-carboxylic acid
CID 117348864
1-(3-fluoro-4-hydroxy-5-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117352802
1-[4-(difluoromethyl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid
CID 117461580
1-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxylic acid
CID 16769454
1-(5-fluoro-3,4-dimethoxy-2-methylphenyl)cyclopentane-1-carboxylic acid
CID 117453646
1-[2-(1-fluoroethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117383748

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]cyclopentane-1-carboxylic acid (CID 117477567) is 1-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]cyclopentane-1-carboxylic acid is COc1cc(C2(C(=O)O)CCCC2)cc(C(C)F)c1OC.
What is the InChIKey of 1-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]cyclopentane-1-carboxylic acid?
The InChIKey is ZVDBFJPUWSHRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO4/c1-10(17)12-8-11(9-13(20-2)14(12)21-3)16(15(18)19)6-4-5-7-16/h8-10H,4-7H2,1-3H3,(H,18,19).
What are the key properties of 1-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]cyclopentane-1-carboxylic acid?
1-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]cyclopentane-1-carboxylic acid has a molecular weight of 296.34 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 117477567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).