6-chloro-8-(3,3-dimethylbut-1-ynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

C17H16ClF3O3 — CID 22638917

IUPAC6-chloro-8-(3,3-dimethylbut-1-ynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESCC(C)(C)C#Cc1cc(Cl)cc2c1OC(C(F)(F)F)C(C(=O)O)C2
InChIInChI=1S/C17H16ClF3O3/c1-16(2,3)5-4-9-6-11(18)7-10-8-12(15(22)23)14(17(19,20)21)24-13(9)10/h6-7,12,14H,8H2,1-3H3,(H,22,23)
InChIKeyZNIUUYGBURPSBB-UHFFFAOYSA-N
MW360.76 g/mol
LogP4.30
Rot. Bonds1

About 6-chloro-8-(3,3-dimethylbut-1-ynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

6-chloro-8-(3,3-dimethylbut-1-ynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 22638917) has the molecular formula C17H16ClF3O3 and a molecular weight of 360.76 g/mol. Its IUPAC name is 6-chloro-8-(3,3-dimethylbut-1-ynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-8-(3,3-dimethylbut-1-ynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID22638917
Molecular FormulaC17H16ClF3O3
Molecular Weight360.76 g/mol
Exact Mass360.07
IUPAC Name6-chloro-8-(3,3-dimethylbut-1-ynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESCC(C)(C)C#Cc1cc(Cl)cc2c1OC(C(F)(F)F)C(C(=O)O)C2
InChIInChI=1S/C17H16ClF3O3/c1-16(2,3)5-4-9-6-11(18)7-10-8-12(15(22)23)14(17(19,20)21)24-13(9)10/h6-7,12,14H,8H2,1-3H3,(H,22,23)
InChIKeyZNIUUYGBURPSBB-UHFFFAOYSA-N
XLogP4.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.76
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-(3,3-dimethylbut-1-ynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-8-(3,3-dimethylbut-1-ynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 22638917) is 6-chloro-8-(3,3-dimethylbut-1-ynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-8-(3,3-dimethylbut-1-ynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-8-(3,3-dimethylbut-1-ynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is CC(C)(C)C#Cc1cc(Cl)cc2c1OC(C(F)(F)F)C(C(=O)O)C2.
What is the InChIKey of 6-chloro-8-(3,3-dimethylbut-1-ynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is ZNIUUYGBURPSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3O3/c1-16(2,3)5-4-9-6-11(18)7-10-8-12(15(22)23)14(17(19,20)21)24-13(9)10/h6-7,12,14H,8H2,1-3H3,(H,22,23).
What are the key properties of 6-chloro-8-(3,3-dimethylbut-1-ynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
6-chloro-8-(3,3-dimethylbut-1-ynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 360.76 g/mol, XLogP of 4.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-(3,3-dimethylbut-1-ynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 22638917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).