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

C10H7Cl2F3O2 — CID 2781729

IUPAC2-chloro-3-[2-chloro-4-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)C(Cl)Cc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H7Cl2F3O2/c11-7-4-6(10(13,14)15)2-1-5(7)3-8(12)9(16)17/h1-2,4,8H,3H2,(H,16,17)
InChIKeyVHOLGURUOOMPRW-UHFFFAOYSA-N
MW287.06 g/mol
LogP3.59
Rot. Bonds3

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

2-chloro-3-[2-chloro-4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 2781729) has the molecular formula C10H7Cl2F3O2 and a molecular weight of 287.06 g/mol. Its IUPAC name is 2-chloro-3-[2-chloro-4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-chloro-3-[2-chloro-4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID2781729
Molecular FormulaC10H7Cl2F3O2
Molecular Weight287.06 g/mol
Exact Mass285.98
IUPAC Name2-chloro-3-[2-chloro-4-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)C(Cl)Cc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H7Cl2F3O2/c11-7-4-6(10(13,14)15)2-1-5(7)3-8(12)9(16)17/h1-2,4,8H,3H2,(H,16,17)
InChIKeyVHOLGURUOOMPRW-UHFFFAOYSA-N
XLogP3.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.06
LogP ≤ 53.59
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

(2R)-2-chloro-3-[2-chloro-4-(trifluoromethyl)phenyl]propanoate
CID 6933471
2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanoic acid
CID 170873830
2-chloro-1-ethyl-4-(trifluoromethyl)benzene;ethane
CID 144611727
2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid
CID 170895454
(2R)-2-chloro-3-[2-chloro-4-(trifluoromethyl)phenyl]-N-(4-methoxyphenyl)propanamide
CID 7171206
2-[2-chloro-4-(1,1-difluoroethyl)phenyl]acetic acid
CID 84698117
ethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]acetate
CID 146013675
2-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetic acid
CID 91880981
2-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]butan-1-one
CID 146009571
2-chloro-3-(2,4-dichlorophenyl)propanoyl chloride
CID 21488826
1-[2-chloro-4-(trifluoromethyl)phenyl]-2-phenylethanone
CID 146009822
2-chloro-3-(2,4-dichlorophenyl)propanamide
CID 82054649

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[2-chloro-4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 2-chloro-3-[2-chloro-4-(trifluoromethyl)phenyl]propanoic acid (CID 2781729) is 2-chloro-3-[2-chloro-4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-chloro-3-[2-chloro-4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 2-chloro-3-[2-chloro-4-(trifluoromethyl)phenyl]propanoic acid is O=C(O)C(Cl)Cc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-3-[2-chloro-4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is VHOLGURUOOMPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2F3O2/c11-7-4-6(10(13,14)15)2-1-5(7)3-8(12)9(16)17/h1-2,4,8H,3H2,(H,16,17).
What are the key properties of 2-chloro-3-[2-chloro-4-(trifluoromethyl)phenyl]propanoic acid?
2-chloro-3-[2-chloro-4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 287.06 g/mol, XLogP of 3.59, 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-chloro-4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 2781729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).