(3R)-2-(4-chloro-3-methoxyphenyl)-4,4,4-trifluoro-3-methylbutanoic acid

C12H12ClF3O3 — CID 89455491

IUPAC(3R)-2-(4-chloro-3-methoxyphenyl)-4,4,4-trifluoro-3-methylbutanoic acid
SMILESCOc1cc(C(C(=O)O)[C@@H](C)C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H12ClF3O3/c1-6(12(14,15)16)10(11(17)18)7-3-4-8(13)9(5-7)19-2/h3-6,10H,1-2H3,(H,17,18)/t6-,10?/m1/s1
InChIKeyWSVYGTBAPIMASS-ZMMDDIOLSA-N
MW296.67 g/mol
LogP3.72
Rot. Bonds4

About (3R)-2-(4-chloro-3-methoxyphenyl)-4,4,4-trifluoro-3-methylbutanoic acid

(3R)-2-(4-chloro-3-methoxyphenyl)-4,4,4-trifluoro-3-methylbutanoic acid (PubChem CID 89455491) has the molecular formula C12H12ClF3O3 and a molecular weight of 296.67 g/mol. Its IUPAC name is (3R)-2-(4-chloro-3-methoxyphenyl)-4,4,4-trifluoro-3-methylbutanoic acid.

Molecular Properties

Compound Name(3R)-2-(4-chloro-3-methoxyphenyl)-4,4,4-trifluoro-3-methylbutanoic acid
PubChem CID89455491
Molecular FormulaC12H12ClF3O3
Molecular Weight296.67 g/mol
Exact Mass296.04
IUPAC Name(3R)-2-(4-chloro-3-methoxyphenyl)-4,4,4-trifluoro-3-methylbutanoic acid
SMILESCOc1cc(C(C(=O)O)[C@@H](C)C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H12ClF3O3/c1-6(12(14,15)16)10(11(17)18)7-3-4-8(13)9(5-7)19-2/h3-6,10H,1-2H3,(H,17,18)/t6-,10?/m1/s1
InChIKeyWSVYGTBAPIMASS-ZMMDDIOLSA-N
XLogP3.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.67
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R)-2-(4-chloro-3-methoxyphenyl)-4,4,4-trifluoro-3-methylbutanoic acid with MolForge

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Related Compounds

2-(4-chloro-3-fluorophenyl)-4,4,4-trifluoro-3-methylbutanoic acid
CID 76742081
1-chloro-4-(difluoromethyl)-2-methoxybenzene
CID 84664383
(3R)-4,4,4-trifluoro-3-methyl-2-(4-phenylphenyl)butanoic acid
CID 151930463
2-(4-chloro-3-methoxyphenyl)-2,2-difluoroacetic acid
CID 79712096
methyl (2R)-2-amino-2-(4-chloro-3-methoxyphenyl)acetate
CID 171230748
(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoic acid
CID 89455084
1-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-ol
CID 79699849
1-(4-chloro-3-methoxyphenyl)-2-phenylpropan-1-ol
CID 79697411
2-(2-methoxy-4-propan-2-ylphenyl)-3-methylbutanoic acid
CID 82297509
1-(4-chloro-3-methoxyphenyl)-3-methylbutan-1-ol
CID 79699856
3-(3-chloro-4-methoxyphenyl)-4,4,4-trifluorobutanoic acid
CID 65021359
1-chloro-4-(4-chloro-3-methoxyphenyl)-2-methoxybenzene
CID 800758

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(4-chloro-3-methoxyphenyl)-4,4,4-trifluoro-3-methylbutanoic acid?
The IUPAC name of (3R)-2-(4-chloro-3-methoxyphenyl)-4,4,4-trifluoro-3-methylbutanoic acid (CID 89455491) is (3R)-2-(4-chloro-3-methoxyphenyl)-4,4,4-trifluoro-3-methylbutanoic acid.
What is the SMILES notation for (3R)-2-(4-chloro-3-methoxyphenyl)-4,4,4-trifluoro-3-methylbutanoic acid?
The canonical SMILES for (3R)-2-(4-chloro-3-methoxyphenyl)-4,4,4-trifluoro-3-methylbutanoic acid is COc1cc(C(C(=O)O)[C@@H](C)C(F)(F)F)ccc1Cl.
What is the InChIKey of (3R)-2-(4-chloro-3-methoxyphenyl)-4,4,4-trifluoro-3-methylbutanoic acid?
The InChIKey is WSVYGTBAPIMASS-ZMMDDIOLSA-N. The full InChI is InChI=1S/C12H12ClF3O3/c1-6(12(14,15)16)10(11(17)18)7-3-4-8(13)9(5-7)19-2/h3-6,10H,1-2H3,(H,17,18)/t6-,10?/m1/s1.
What are the key properties of (3R)-2-(4-chloro-3-methoxyphenyl)-4,4,4-trifluoro-3-methylbutanoic acid?
(3R)-2-(4-chloro-3-methoxyphenyl)-4,4,4-trifluoro-3-methylbutanoic acid has a molecular weight of 296.67 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(4-chloro-3-methoxyphenyl)-4,4,4-trifluoro-3-methylbutanoic acid is sourced from PubChem (CID 89455491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).