6-chloro-7-(3-methylbutyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C16H16ClF3O3 — CID 53320588

IUPAC6-chloro-7-(3-methylbutyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCC(C)CCc1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C16H16ClF3O3/c1-8(2)3-4-9-7-13-10(6-12(9)17)5-11(15(21)22)14(23-13)16(18,19)20/h5-8,14H,3-4H2,1-2H3,(H,21,22)
InChIKeyXCHKYZONRHDRBY-UHFFFAOYSA-N
MW348.75 g/mol
LogP4.72
Rot. Bonds4

About 6-chloro-7-(3-methylbutyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

6-chloro-7-(3-methylbutyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 53320588) has the molecular formula C16H16ClF3O3 and a molecular weight of 348.75 g/mol. Its IUPAC name is 6-chloro-7-(3-methylbutyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-(3-methylbutyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID53320588
Molecular FormulaC16H16ClF3O3
Molecular Weight348.75 g/mol
Exact Mass348.07
IUPAC Name6-chloro-7-(3-methylbutyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCC(C)CCc1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C16H16ClF3O3/c1-8(2)3-4-9-7-13-10(6-12(9)17)5-11(15(21)22)14(23-13)16(18,19)20/h5-8,14H,3-4H2,1-2H3,(H,21,22)
InChIKeyXCHKYZONRHDRBY-UHFFFAOYSA-N
XLogP4.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.75
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(3-methylbutyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-7-(3-methylbutyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 53320588) is 6-chloro-7-(3-methylbutyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-7-(3-methylbutyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-7-(3-methylbutyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is CC(C)CCc1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2.
What is the InChIKey of 6-chloro-7-(3-methylbutyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is XCHKYZONRHDRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3O3/c1-8(2)3-4-9-7-13-10(6-12(9)17)5-11(15(21)22)14(23-13)16(18,19)20/h5-8,14H,3-4H2,1-2H3,(H,21,22).
What are the key properties of 6-chloro-7-(3-methylbutyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
6-chloro-7-(3-methylbutyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 348.75 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(3-methylbutyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 53320588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).