2-chloro-7-methyl-2-(trifluoromethyl)chromene-3-carboxylic acid

C12H8ClF3O3 — CID 174402227

IUPAC2-chloro-7-methyl-2-(trifluoromethyl)chromene-3-carboxylic acid
SMILESCc1ccc2c(c1)OC(Cl)(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C12H8ClF3O3/c1-6-2-3-7-5-8(10(17)18)11(13,12(14,15)16)19-9(7)4-6/h2-5H,1H3,(H,17,18)
InChIKeyYKNBIINVKYQWNP-UHFFFAOYSA-N
MW292.64 g/mol
LogP3.35
Rot. Bonds1

About 2-chloro-7-methyl-2-(trifluoromethyl)chromene-3-carboxylic acid

2-chloro-7-methyl-2-(trifluoromethyl)chromene-3-carboxylic acid (PubChem CID 174402227) has the molecular formula C12H8ClF3O3 and a molecular weight of 292.64 g/mol. Its IUPAC name is 2-chloro-7-methyl-2-(trifluoromethyl)chromene-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-7-methyl-2-(trifluoromethyl)chromene-3-carboxylic acid
PubChem CID174402227
Molecular FormulaC12H8ClF3O3
Molecular Weight292.64 g/mol
Exact Mass292.01
IUPAC Name2-chloro-7-methyl-2-(trifluoromethyl)chromene-3-carboxylic acid
SMILESCc1ccc2c(c1)OC(Cl)(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C12H8ClF3O3/c1-6-2-3-7-5-8(10(17)18)11(13,12(14,15)16)19-9(7)4-6/h2-5H,1H3,(H,17,18)
InChIKeyYKNBIINVKYQWNP-UHFFFAOYSA-N
XLogP3.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.64
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-methyl-2-(trifluoromethyl)chromene-3-carboxylic acid?
The IUPAC name of 2-chloro-7-methyl-2-(trifluoromethyl)chromene-3-carboxylic acid (CID 174402227) is 2-chloro-7-methyl-2-(trifluoromethyl)chromene-3-carboxylic acid.
What is the SMILES notation for 2-chloro-7-methyl-2-(trifluoromethyl)chromene-3-carboxylic acid?
The canonical SMILES for 2-chloro-7-methyl-2-(trifluoromethyl)chromene-3-carboxylic acid is Cc1ccc2c(c1)OC(Cl)(C(F)(F)F)C(C(=O)O)=C2.
What is the InChIKey of 2-chloro-7-methyl-2-(trifluoromethyl)chromene-3-carboxylic acid?
The InChIKey is YKNBIINVKYQWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3O3/c1-6-2-3-7-5-8(10(17)18)11(13,12(14,15)16)19-9(7)4-6/h2-5H,1H3,(H,17,18).
What are the key properties of 2-chloro-7-methyl-2-(trifluoromethyl)chromene-3-carboxylic acid?
2-chloro-7-methyl-2-(trifluoromethyl)chromene-3-carboxylic acid has a molecular weight of 292.64 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-methyl-2-(trifluoromethyl)chromene-3-carboxylic acid is sourced from PubChem (CID 174402227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).