(2R)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C15H14ClF3O3 — CID 11693043

IUPAC(2R)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)O)[C@H](C(F)(F)F)O2
InChIInChI=1S/C15H14ClF3O3/c1-14(2,3)9-6-11-7(5-10(9)16)4-8(13(20)21)12(22-11)15(17,18)19/h4-6,12H,1-3H3,(H,20,21)/t12-/m1/s1
InChIKeyQGCKNIAMHUUUDI-GFCCVEGCSA-N
MW334.72 g/mol
LogP4.43
Rot. Bonds1

About (2R)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

(2R)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 11693043) has the molecular formula C15H14ClF3O3 and a molecular weight of 334.72 g/mol. Its IUPAC name is (2R)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name(2R)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID11693043
Molecular FormulaC15H14ClF3O3
Molecular Weight334.72 g/mol
Exact Mass334.06
IUPAC Name(2R)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)O)[C@H](C(F)(F)F)O2
InChIInChI=1S/C15H14ClF3O3/c1-14(2,3)9-6-11-7(5-10(9)16)4-8(13(20)21)12(22-11)15(17,18)19/h4-6,12H,1-3H3,(H,20,21)/t12-/m1/s1
InChIKeyQGCKNIAMHUUUDI-GFCCVEGCSA-N
XLogP4.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.72
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of (2R)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 11693043) is (2R)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for (2R)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for (2R)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is CC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)O)[C@H](C(F)(F)F)O2.
What is the InChIKey of (2R)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is QGCKNIAMHUUUDI-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H14ClF3O3/c1-14(2,3)9-6-11-7(5-10(9)16)4-8(13(20)21)12(22-11)15(17,18)19/h4-6,12H,1-3H3,(H,20,21)/t12-/m1/s1.
What are the key properties of (2R)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
(2R)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 334.72 g/mol, XLogP of 4.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 11693043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).