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

C14H12ClF3O3 — CID 53319285

IUPAC6-chloro-7-propyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCCc1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C14H12ClF3O3/c1-2-3-7-6-11-8(5-10(7)15)4-9(13(19)20)12(21-11)14(16,17)18/h4-6,12H,2-3H2,1H3,(H,19,20)
InChIKeyADUDQKMQQHYYGO-UHFFFAOYSA-N
MW320.69 g/mol
LogP4.08
Rot. Bonds3

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

6-chloro-7-propyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 53319285) has the molecular formula C14H12ClF3O3 and a molecular weight of 320.69 g/mol. Its IUPAC name is 6-chloro-7-propyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-propyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID53319285
Molecular FormulaC14H12ClF3O3
Molecular Weight320.69 g/mol
Exact Mass320.04
IUPAC Name6-chloro-7-propyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCCc1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C14H12ClF3O3/c1-2-3-7-6-11-8(5-10(7)15)4-9(13(19)20)12(21-11)14(16,17)18/h4-6,12H,2-3H2,1H3,(H,19,20)
InChIKeyADUDQKMQQHYYGO-UHFFFAOYSA-N
XLogP4.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.69
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-propyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-7-propyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 53319285) is 6-chloro-7-propyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-7-propyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-7-propyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is CCCc1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2.
What is the InChIKey of 6-chloro-7-propyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is ADUDQKMQQHYYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3O3/c1-2-3-7-6-11-8(5-10(7)15)4-9(13(19)20)12(21-11)14(16,17)18/h4-6,12H,2-3H2,1H3,(H,19,20).
What are the key properties of 6-chloro-7-propyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
6-chloro-7-propyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 320.69 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-propyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 53319285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).