3-(5-chloro-2-fluoro-4-methoxyphenyl)-2,2-dimethylpropanoic acid

C12H14ClFO3 — CID 117406133

IUPAC3-(5-chloro-2-fluoro-4-methoxyphenyl)-2,2-dimethylpropanoic acid
SMILESCOc1cc(F)c(CC(C)(C)C(=O)O)cc1Cl
InChIInChI=1S/C12H14ClFO3/c1-12(2,11(15)16)6-7-4-8(13)10(17-3)5-9(7)14/h4-5H,6H2,1-3H3,(H,15,16)
InChIKeyVBAIQQKNJADVPG-UHFFFAOYSA-N
MW260.69 g/mol
LogP3.14
Rot. Bonds4

About 3-(5-chloro-2-fluoro-4-methoxyphenyl)-2,2-dimethylpropanoic acid

3-(5-chloro-2-fluoro-4-methoxyphenyl)-2,2-dimethylpropanoic acid (PubChem CID 117406133) has the molecular formula C12H14ClFO3 and a molecular weight of 260.69 g/mol. Its IUPAC name is 3-(5-chloro-2-fluoro-4-methoxyphenyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(5-chloro-2-fluoro-4-methoxyphenyl)-2,2-dimethylpropanoic acid
PubChem CID117406133
Molecular FormulaC12H14ClFO3
Molecular Weight260.69 g/mol
Exact Mass260.06
IUPAC Name3-(5-chloro-2-fluoro-4-methoxyphenyl)-2,2-dimethylpropanoic acid
SMILESCOc1cc(F)c(CC(C)(C)C(=O)O)cc1Cl
InChIInChI=1S/C12H14ClFO3/c1-12(2,11(15)16)6-7-4-8(13)10(17-3)5-9(7)14/h4-5H,6H2,1-3H3,(H,15,16)
InChIKeyVBAIQQKNJADVPG-UHFFFAOYSA-N
XLogP3.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.69
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-chloro-2-fluoro-4-methoxyphenyl)acetic acid
CID 56840543
3-(5-chloro-2-fluoro-4-hydroxyphenyl)-2,2-dimethylpropanoic acid
CID 117369120
3-[2,5-difluoro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117398967
3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117443306
3-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117443311
3-(5-chloro-3-fluoro-2-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117406150
3-(2,4-difluoro-3,5-dimethoxyphenyl)-2,2-dimethylpropanoic acid
CID 117438009
3-(2,3-difluoro-4-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117362174
3-(3-chloro-4,5-dimethoxy-2-methylphenyl)-2,2-dimethylpropanoic acid
CID 117462457
3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117439274
3-(4-methoxy-2,5-dimethylphenyl)-2,2-dimethylpropanoic acid
CID 82291639
2-(2,5-dichloro-4-methoxyphenyl)acetic acid
CID 5202225

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-fluoro-4-methoxyphenyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(5-chloro-2-fluoro-4-methoxyphenyl)-2,2-dimethylpropanoic acid (CID 117406133) is 3-(5-chloro-2-fluoro-4-methoxyphenyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(5-chloro-2-fluoro-4-methoxyphenyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(5-chloro-2-fluoro-4-methoxyphenyl)-2,2-dimethylpropanoic acid is COc1cc(F)c(CC(C)(C)C(=O)O)cc1Cl.
What is the InChIKey of 3-(5-chloro-2-fluoro-4-methoxyphenyl)-2,2-dimethylpropanoic acid?
The InChIKey is VBAIQQKNJADVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO3/c1-12(2,11(15)16)6-7-4-8(13)10(17-3)5-9(7)14/h4-5H,6H2,1-3H3,(H,15,16).
What are the key properties of 3-(5-chloro-2-fluoro-4-methoxyphenyl)-2,2-dimethylpropanoic acid?
3-(5-chloro-2-fluoro-4-methoxyphenyl)-2,2-dimethylpropanoic acid has a molecular weight of 260.69 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-fluoro-4-methoxyphenyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117406133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).