2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanoic acid

C10H6Cl3F3O2 — CID 170873830

IUPAC2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)C(Cl)Cc1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H6Cl3F3O2/c11-6-1-4(10(14,15)16)2-7(12)5(6)3-8(13)9(17)18/h1-2,8H,3H2,(H,17,18)
InChIKeyOTJVDWRNCVKREQ-UHFFFAOYSA-N
MW321.51 g/mol
LogP4.25
Rot. Bonds3

About 2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanoic acid

2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 170873830) has the molecular formula C10H6Cl3F3O2 and a molecular weight of 321.51 g/mol. Its IUPAC name is 2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID170873830
Molecular FormulaC10H6Cl3F3O2
Molecular Weight321.51 g/mol
Exact Mass319.94
IUPAC Name2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)C(Cl)Cc1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H6Cl3F3O2/c11-6-1-4(10(14,15)16)2-7(12)5(6)3-8(13)9(17)18/h1-2,8H,3H2,(H,17,18)
InChIKeyOTJVDWRNCVKREQ-UHFFFAOYSA-N
XLogP4.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-[2-chloro-4-(trifluoromethyl)phenyl]propanoic acid
CID 2781729
2-amino-3-[2-chloro-6-hydroxy-4-(trifluoromethyl)phenyl]propanoic acid
CID 117455861
2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile
CID 2781606
2-[2-chloro-6-methoxy-4-(trifluoromethyl)phenyl]acetic acid
CID 117424974
(2R)-2-chloro-3-[2-chloro-4-(trifluoromethyl)phenyl]propanoate
CID 6933471
2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid
CID 170895454
2-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]propanoic acid
CID 117424985
2-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethanone
CID 171030308
[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]methanamine
CID 171014285
2-(bromomethyl)-3-chloro-5-(trifluoromethyl)aniline
CID 119017440
2-[2-chloro-6-methoxy-4-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 117458077
(2S)-2-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid
CID 79016437

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanoic acid (CID 170873830) is 2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanoic acid is O=C(O)C(Cl)Cc1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is OTJVDWRNCVKREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl3F3O2/c11-6-1-4(10(14,15)16)2-7(12)5(6)3-8(13)9(17)18/h1-2,8H,3H2,(H,17,18).
What are the key properties of 2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanoic acid?
2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 321.51 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 170873830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).