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

C14H17FO4 — CID 117424245

IUPAC1-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(C2(C(=O)O)CC2)cc(C(C)F)c1OC
InChIInChI=1S/C14H17FO4/c1-8(15)10-6-9(14(4-5-14)13(16)17)7-11(18-2)12(10)19-3/h6-8H,4-5H2,1-3H3,(H,16,17)
InChIKeyCZKKGUYOLOELAJ-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.85
Rot. Bonds5

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

1-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]cyclopropane-1-carboxylic acid (PubChem CID 117424245) has the molecular formula C14H17FO4 and a molecular weight of 268.28 g/mol. Its IUPAC name is 1-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]cyclopropane-1-carboxylic acid
PubChem CID117424245
Molecular FormulaC14H17FO4
Molecular Weight268.28 g/mol
Exact Mass268.11
IUPAC Name1-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(C2(C(=O)O)CC2)cc(C(C)F)c1OC
InChIInChI=1S/C14H17FO4/c1-8(15)10-6-9(14(4-5-14)13(16)17)7-11(18-2)12(10)19-3/h6-8H,4-5H2,1-3H3,(H,16,17)
InChIKeyCZKKGUYOLOELAJ-UHFFFAOYSA-N
XLogP2.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]cyclopentane-1-carboxylic acid
CID 117477567
1-(3-hydroxy-4,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117383430
1-[3-(1-fluoroethyl)-2-methoxyphenyl]cyclopropane-1-carboxylic acid
CID 117348864
1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid
CID 117495347
1-(4-chloro-3-fluoro-5-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 117363594
1-(5-fluoro-2,3-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 117352658
1-(5-fluoro-3-methoxy-2-propan-2-yloxyphenyl)cyclopropane-1-carboxylic acid
CID 117424249
1-[3-(1-fluoroethyl)-2-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117383747
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-methoxy-4-methylphenyl)cyclopropane-1-carboxylic acid
CID 16770133
1-(5-chloro-2,3-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 117394916

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]cyclopropane-1-carboxylic acid (CID 117424245) is 1-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]cyclopropane-1-carboxylic acid is COc1cc(C2(C(=O)O)CC2)cc(C(C)F)c1OC.
What is the InChIKey of 1-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]cyclopropane-1-carboxylic acid?
The InChIKey is CZKKGUYOLOELAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO4/c1-8(15)10-6-9(14(4-5-14)13(16)17)7-11(18-2)12(10)19-3/h6-8H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 1-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]cyclopropane-1-carboxylic acid?
1-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]cyclopropane-1-carboxylic acid has a molecular weight of 268.28 g/mol, XLogP of 2.85, 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]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117424245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).