3-[6-chloro-2,3-difluoro-4-(trifluoromethyl)phenyl]-3-oxopropanoic acid

C10H4ClF5O3 — CID 170887256

IUPAC3-[6-chloro-2,3-difluoro-4-(trifluoromethyl)phenyl]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1c(Cl)cc(C(F)(F)F)c(F)c1F
InChIInChI=1S/C10H4ClF5O3/c11-4-1-3(10(14,15)16)8(12)9(13)7(4)5(17)2-6(18)19/h1H,2H2,(H,18,19)
InChIKeyHBBMSDLSVIMONH-UHFFFAOYSA-N
MW302.58 g/mol
LogP3.29
Rot. Bonds3

About 3-[6-chloro-2,3-difluoro-4-(trifluoromethyl)phenyl]-3-oxopropanoic acid

3-[6-chloro-2,3-difluoro-4-(trifluoromethyl)phenyl]-3-oxopropanoic acid (PubChem CID 170887256) has the molecular formula C10H4ClF5O3 and a molecular weight of 302.58 g/mol. Its IUPAC name is 3-[6-chloro-2,3-difluoro-4-(trifluoromethyl)phenyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[6-chloro-2,3-difluoro-4-(trifluoromethyl)phenyl]-3-oxopropanoic acid
PubChem CID170887256
Molecular FormulaC10H4ClF5O3
Molecular Weight302.58 g/mol
Exact Mass301.98
IUPAC Name3-[6-chloro-2,3-difluoro-4-(trifluoromethyl)phenyl]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1c(Cl)cc(C(F)(F)F)c(F)c1F
InChIInChI=1S/C10H4ClF5O3/c11-4-1-3(10(14,15)16)8(12)9(13)7(4)5(17)2-6(18)19/h1H,2H2,(H,18,19)
InChIKeyHBBMSDLSVIMONH-UHFFFAOYSA-N
XLogP3.29
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.58
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxopropanoic acid
CID 56616467
1-chloro-3,4-difluoro-2-(trichloromethyl)-5-(trifluoromethyl)benzene
CID 44717491
3-(3,5-dichloro-4-pyridinyl)-3-oxopropanoic acid
CID 170887177
3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoic acid
CID 67781401
1-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
CID 130352597
1-[2-chloro-4-fluoro-6-(trifluoromethyl)phenyl]ethanone
CID 119016761
3-(3-chloro-4-fluorophenyl)-3-oxopropanoic acid
CID 69156717
ethyl 2,3,6-trifluoro-4-(trifluoromethyl)benzoate
CID 170871947
2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid
CID 57367989
2-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethanone
CID 171030308
1,2,4-trichloro-3-fluoro-5-(trifluoromethyl)benzene
CID 23233529
4-chloro-5-fluoro-2-(trifluoromethyl)benzoyl chloride
CID 171009076

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-2,3-difluoro-4-(trifluoromethyl)phenyl]-3-oxopropanoic acid?
The IUPAC name of 3-[6-chloro-2,3-difluoro-4-(trifluoromethyl)phenyl]-3-oxopropanoic acid (CID 170887256) is 3-[6-chloro-2,3-difluoro-4-(trifluoromethyl)phenyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[6-chloro-2,3-difluoro-4-(trifluoromethyl)phenyl]-3-oxopropanoic acid?
The canonical SMILES for 3-[6-chloro-2,3-difluoro-4-(trifluoromethyl)phenyl]-3-oxopropanoic acid is O=C(O)CC(=O)c1c(Cl)cc(C(F)(F)F)c(F)c1F.
What is the InChIKey of 3-[6-chloro-2,3-difluoro-4-(trifluoromethyl)phenyl]-3-oxopropanoic acid?
The InChIKey is HBBMSDLSVIMONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClF5O3/c11-4-1-3(10(14,15)16)8(12)9(13)7(4)5(17)2-6(18)19/h1H,2H2,(H,18,19).
What are the key properties of 3-[6-chloro-2,3-difluoro-4-(trifluoromethyl)phenyl]-3-oxopropanoic acid?
3-[6-chloro-2,3-difluoro-4-(trifluoromethyl)phenyl]-3-oxopropanoic acid has a molecular weight of 302.58 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-2,3-difluoro-4-(trifluoromethyl)phenyl]-3-oxopropanoic acid is sourced from PubChem (CID 170887256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).