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

C15H12Cl3F3O3 — CID 11153917

IUPAC8-butyl-5,6,7-trichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCCCc1c(Cl)c(Cl)c(Cl)c2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C15H12Cl3F3O3/c1-2-3-4-6-9(16)11(18)10(17)7-5-8(14(22)23)13(15(19,20)21)24-12(6)7/h5,13H,2-4H2,1H3,(H,22,23)
InChIKeyYYWAGWHJGOSZDO-UHFFFAOYSA-N
MW403.61 g/mol
LogP5.78
Rot. Bonds4

About 8-butyl-5,6,7-trichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

8-butyl-5,6,7-trichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 11153917) has the molecular formula C15H12Cl3F3O3 and a molecular weight of 403.61 g/mol. Its IUPAC name is 8-butyl-5,6,7-trichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name8-butyl-5,6,7-trichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID11153917
Molecular FormulaC15H12Cl3F3O3
Molecular Weight403.61 g/mol
Exact Mass401.98
IUPAC Name8-butyl-5,6,7-trichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCCCc1c(Cl)c(Cl)c(Cl)c2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C15H12Cl3F3O3/c1-2-3-4-6-9(16)11(18)10(17)7-5-8(14(22)23)13(15(19,20)21)24-12(6)7/h5,13H,2-4H2,1H3,(H,22,23)
InChIKeyYYWAGWHJGOSZDO-UHFFFAOYSA-N
XLogP5.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 55.78
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 8-butyl-5,6,7-trichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 8-butyl-5,6,7-trichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 11153917) is 8-butyl-5,6,7-trichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 8-butyl-5,6,7-trichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 8-butyl-5,6,7-trichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is CCCCc1c(Cl)c(Cl)c(Cl)c2c1OC(C(F)(F)F)C(C(=O)O)=C2.
What is the InChIKey of 8-butyl-5,6,7-trichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is YYWAGWHJGOSZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl3F3O3/c1-2-3-4-6-9(16)11(18)10(17)7-5-8(14(22)23)13(15(19,20)21)24-12(6)7/h5,13H,2-4H2,1H3,(H,22,23).
What are the key properties of 8-butyl-5,6,7-trichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
8-butyl-5,6,7-trichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 403.61 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-5,6,7-trichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 11153917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).