2-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-difluoroacetic acid

C9H4ClF5O2 — CID 171591321

IUPAC2-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C9H4ClF5O2/c10-6-4(8(11,12)7(16)17)2-1-3-5(6)9(13,14)15/h1-3H,(H,16,17)
InChIKeyZOHVARCSKBFRHB-UHFFFAOYSA-N
MW274.57 g/mol
LogP3.54
Rot. Bonds2

About 2-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-difluoroacetic acid

2-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-difluoroacetic acid (PubChem CID 171591321) has the molecular formula C9H4ClF5O2 and a molecular weight of 274.57 g/mol. Its IUPAC name is 2-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-difluoroacetic acid
PubChem CID171591321
Molecular FormulaC9H4ClF5O2
Molecular Weight274.57 g/mol
Exact Mass273.98
IUPAC Name2-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C9H4ClF5O2/c10-6-4(8(11,12)7(16)17)2-1-3-5(6)9(13,14)15/h1-3H,(H,16,17)
InChIKeyZOHVARCSKBFRHB-UHFFFAOYSA-N
XLogP3.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.57
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

azane;2-(2-chloro-3-nitrophenyl)-2,2-difluoroacetic acid
CID 174219269
(2S)-2-[2-chloro-3-(trifluoromethyl)phenyl]propanoic acid
CID 129389983
2-chloro-3-(trifluoromethyl)benzamide
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1-tert-butyl-2-chloro-3-(trifluoromethyl)benzene
CID 58837040
2-(3-chloro-2-ethylphenyl)-2,2-difluoroacetic acid
CID 53429986
2-(3-chloro-2-methylsulfanylphenyl)-2,2-difluoroacetic acid
CID 166132543
2,2-difluoro-2-(2-fluorophenyl)acetic acid
CID 62492425
3-[2-chloro-3-(trifluoromethyl)phenoxy]propanoic acid
CID 70922527
2-bromo-1-[2-chloro-3-(trifluoromethyl)phenyl]propan-1-one
CID 134619070
2,6-bis(trichloromethyl)benzoic acid;2,6-bis(trifluoromethyl)benzoic acid
CID 159936045
3-[2-chloro-3-(trifluoromethyl)phenoxy]benzoic acid
CID 71326930
3-chloro-7-(trifluoromethyl)-1H-indole-2-carboxylic acid
CID 68745449

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-difluoroacetic acid?
The IUPAC name of 2-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-difluoroacetic acid (CID 171591321) is 2-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-difluoroacetic acid.
What is the SMILES notation for 2-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-difluoroacetic acid?
The canonical SMILES for 2-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-difluoroacetic acid is O=C(O)C(F)(F)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of 2-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-difluoroacetic acid?
The InChIKey is ZOHVARCSKBFRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF5O2/c10-6-4(8(11,12)7(16)17)2-1-3-5(6)9(13,14)15/h1-3H,(H,16,17).
What are the key properties of 2-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-difluoroacetic acid?
2-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-difluoroacetic acid has a molecular weight of 274.57 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-difluoroacetic acid is sourced from PubChem (CID 171591321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).