3-(3-chloro-4-methoxyphenyl)-4,4,4-trifluorobutanoic acid

C11H10ClF3O3 — CID 65021359

IUPAC3-(3-chloro-4-methoxyphenyl)-4,4,4-trifluorobutanoic acid
SMILESCOc1ccc(C(CC(=O)O)C(F)(F)F)cc1Cl
InChIInChI=1S/C11H10ClF3O3/c1-18-9-3-2-6(4-8(9)12)7(5-10(16)17)11(13,14)15/h2-4,7H,5H2,1H3,(H,16,17)
InChIKeyIKUOPBGJCPDGED-UHFFFAOYSA-N
MW282.65 g/mol
LogP3.47
Rot. Bonds4

About 3-(3-chloro-4-methoxyphenyl)-4,4,4-trifluorobutanoic acid

3-(3-chloro-4-methoxyphenyl)-4,4,4-trifluorobutanoic acid (PubChem CID 65021359) has the molecular formula C11H10ClF3O3 and a molecular weight of 282.65 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-4,4,4-trifluorobutanoic acid
PubChem CID65021359
Molecular FormulaC11H10ClF3O3
Molecular Weight282.65 g/mol
Exact Mass282.03
IUPAC Name3-(3-chloro-4-methoxyphenyl)-4,4,4-trifluorobutanoic acid
SMILESCOc1ccc(C(CC(=O)O)C(F)(F)F)cc1Cl
InChIInChI=1S/C11H10ClF3O3/c1-18-9-3-2-6(4-8(9)12)7(5-10(16)17)11(13,14)15/h2-4,7H,5H2,1H3,(H,16,17)
InChIKeyIKUOPBGJCPDGED-UHFFFAOYSA-N
XLogP3.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.65
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-3-(3-chloro-4-methoxyphenyl)-4-methylpentanoic acid
CID 66090246
4,4,4-trifluoro-3-(3-fluoro-4-methoxyphenyl)butanoic acid
CID 65101258
3-amino-3-(3-chloro-4-methoxyphenyl)propanoic acid
CID 6484258
(3S)-3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoic acid
CID 90150629
4-amino-3-(3-chloro-4-methoxyphenyl)pentanoic acid
CID 66098134
4,4,4-trifluoro-3-(6-methoxy-3-pyridinyl)butanoic acid
CID 114938498
3-[5-(3-chloro-4-methoxyphenyl)-3-pyridinyl]butanoic acid
CID 110447484
2-chloro-4-(1-chloro-3,3,3-trifluoropropyl)-1-methoxybenzene
CID 61080616
2-(3-chloro-4-methoxyphenyl)-2-ethoxyacetic acid
CID 116769331
(3-chloro-4-methoxyphenyl)-(4-fluorophenyl)methanol
CID 61100698
3-(3-chloro-4-methoxyphenyl)-3-hydroxy-2-methylpropanoic acid
CID 65026320
3-amino-3-(3-chloro-4-methoxyphenyl)propanehydrazide
CID 116848735

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-4,4,4-trifluorobutanoic acid (CID 65021359) is 3-(3-chloro-4-methoxyphenyl)-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-4,4,4-trifluorobutanoic acid is COc1ccc(C(CC(=O)O)C(F)(F)F)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-4,4,4-trifluorobutanoic acid?
The InChIKey is IKUOPBGJCPDGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3O3/c1-18-9-3-2-6(4-8(9)12)7(5-10(16)17)11(13,14)15/h2-4,7H,5H2,1H3,(H,16,17).
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-4,4,4-trifluorobutanoic acid?
3-(3-chloro-4-methoxyphenyl)-4,4,4-trifluorobutanoic acid has a molecular weight of 282.65 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 65021359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).