3-(3-fluoro-4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C13H15FO3 — CID 82159310

IUPAC3-(3-fluoro-4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOc1ccc(C2C(C(=O)O)C2(C)C)cc1F
InChIInChI=1S/C13H15FO3/c1-13(2)10(11(13)12(15)16)7-4-5-9(17-3)8(14)6-7/h4-6,10-11H,1-3H3,(H,15,16)
InChIKeyNRLQNNCPLAPUKO-UHFFFAOYSA-N
MW238.26 g/mol
LogP2.66
Rot. Bonds3

About 3-(3-fluoro-4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid

3-(3-fluoro-4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 82159310) has the molecular formula C13H15FO3 and a molecular weight of 238.26 g/mol. Its IUPAC name is 3-(3-fluoro-4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-fluoro-4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID82159310
Molecular FormulaC13H15FO3
Molecular Weight238.26 g/mol
Exact Mass238.10
IUPAC Name3-(3-fluoro-4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOc1ccc(C2C(C(=O)O)C2(C)C)cc1F
InChIInChI=1S/C13H15FO3/c1-13(2)10(11(13)12(15)16)7-4-5-9(17-3)8(14)6-7/h4-6,10-11H,1-3H3,(H,15,16)
InChIKeyNRLQNNCPLAPUKO-UHFFFAOYSA-N
XLogP2.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1S,3S)-3-(3-hydroxy-4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 178199478
5-(3-fluoro-4-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 112693405
4-(2,2-dimethylcyclopropyl)-2-fluoro-1-methoxybenzene
CID 165178047
trans-(1S,3S)-3-(2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 94768049
trans-(1S,3S)-3-(3-hydroxy-4-methylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 178197143
2-(3-fluoro-4-methoxyphenyl)-4-methylcyclohexane-1-carboxylic acid
CID 81020800
2-(3-fluoro-4-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 81009100
3-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114229317
3-(3-hydroxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 82368619
(3-fluoro-4-methoxyphenyl)-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 66476859
cis-(1S,3R)-3-[(5-fluoro-2-methoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066120
(2R)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 92983104

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 82159310) is 3-(3-fluoro-4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-(3-fluoro-4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-(3-fluoro-4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid is COc1ccc(C2C(C(=O)O)C2(C)C)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is NRLQNNCPLAPUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3/c1-13(2)10(11(13)12(15)16)7-4-5-9(17-3)8(14)6-7/h4-6,10-11H,1-3H3,(H,15,16).
What are the key properties of 3-(3-fluoro-4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
3-(3-fluoro-4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 238.26 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 82159310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).