5,6,7-trichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C11H4Cl3F3O3 — CID 10360345

IUPAC5,6,7-trichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2c(cc(Cl)c(Cl)c2Cl)OC1C(F)(F)F
InChIInChI=1S/C11H4Cl3F3O3/c12-5-2-6-3(7(13)8(5)14)1-4(10(18)19)9(20-6)11(15,16)17/h1-2,9H,(H,18,19)
InChIKeyQHJMMUKBGZTMMK-UHFFFAOYSA-N
MW347.50 g/mol
LogP4.44
Rot. Bonds1

About 5,6,7-trichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

5,6,7-trichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 10360345) has the molecular formula C11H4Cl3F3O3 and a molecular weight of 347.50 g/mol. Its IUPAC name is 5,6,7-trichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name5,6,7-trichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID10360345
Molecular FormulaC11H4Cl3F3O3
Molecular Weight347.50 g/mol
Exact Mass345.92
IUPAC Name5,6,7-trichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2c(cc(Cl)c(Cl)c2Cl)OC1C(F)(F)F
InChIInChI=1S/C11H4Cl3F3O3/c12-5-2-6-3(7(13)8(5)14)1-4(10(18)19)9(20-6)11(15,16)17/h1-2,9H,(H,18,19)
InChIKeyQHJMMUKBGZTMMK-UHFFFAOYSA-N
XLogP4.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6,7-trichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 5,6,7-trichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 10360345) is 5,6,7-trichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 5,6,7-trichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 5,6,7-trichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is O=C(O)C1=Cc2c(cc(Cl)c(Cl)c2Cl)OC1C(F)(F)F.
What is the InChIKey of 5,6,7-trichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is QHJMMUKBGZTMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4Cl3F3O3/c12-5-2-6-3(7(13)8(5)14)1-4(10(18)19)9(20-6)11(15,16)17/h1-2,9H,(H,18,19).
What are the key properties of 5,6,7-trichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
5,6,7-trichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 347.50 g/mol, XLogP of 4.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 10360345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).