7-tert-butyl-6-chloro-2-(trifluoromethyl)-5H-chromene-3-carboxylic acid

C15H14ClF3O3 — CID 91270142

IUPAC7-tert-butyl-6-chloro-2-(trifluoromethyl)-5H-chromene-3-carboxylic acid
SMILESCC(C)(C)C1=C(Cl)CC2=CC(C(=O)O)=C(C(F)(F)F)OC2=C1
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/h4,6H,5H2,1-3H3,(H,20,21)
InChIKeyPWEQEPGFBINIRC-UHFFFAOYSA-N
MW334.72 g/mol
LogP4.67
Rot. Bonds1

About 7-tert-butyl-6-chloro-2-(trifluoromethyl)-5H-chromene-3-carboxylic acid

7-tert-butyl-6-chloro-2-(trifluoromethyl)-5H-chromene-3-carboxylic acid (PubChem CID 91270142) has the molecular formula C15H14ClF3O3 and a molecular weight of 334.72 g/mol. Its IUPAC name is 7-tert-butyl-6-chloro-2-(trifluoromethyl)-5H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name7-tert-butyl-6-chloro-2-(trifluoromethyl)-5H-chromene-3-carboxylic acid
PubChem CID91270142
Molecular FormulaC15H14ClF3O3
Molecular Weight334.72 g/mol
Exact Mass334.06
IUPAC Name7-tert-butyl-6-chloro-2-(trifluoromethyl)-5H-chromene-3-carboxylic acid
SMILESCC(C)(C)C1=C(Cl)CC2=CC(C(=O)O)=C(C(F)(F)F)OC2=C1
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/h4,6H,5H2,1-3H3,(H,20,21)
InChIKeyPWEQEPGFBINIRC-UHFFFAOYSA-N
XLogP4.67
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 ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-chloro-8-methyl-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid
CID 70334980
6,8-dichloro-2-(trifluoromethyl)-5H-chromene-3-carboxylic acid
CID 91610313
6-chloro-8-propan-2-yl-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid
CID 143008980
methyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-5H-chromene-3-carboxylate
CID 163763017

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-6-chloro-2-(trifluoromethyl)-5H-chromene-3-carboxylic acid?
The IUPAC name of 7-tert-butyl-6-chloro-2-(trifluoromethyl)-5H-chromene-3-carboxylic acid (CID 91270142) is 7-tert-butyl-6-chloro-2-(trifluoromethyl)-5H-chromene-3-carboxylic acid.
What is the SMILES notation for 7-tert-butyl-6-chloro-2-(trifluoromethyl)-5H-chromene-3-carboxylic acid?
The canonical SMILES for 7-tert-butyl-6-chloro-2-(trifluoromethyl)-5H-chromene-3-carboxylic acid is CC(C)(C)C1=C(Cl)CC2=CC(C(=O)O)=C(C(F)(F)F)OC2=C1.
What is the InChIKey of 7-tert-butyl-6-chloro-2-(trifluoromethyl)-5H-chromene-3-carboxylic acid?
The InChIKey is PWEQEPGFBINIRC-UHFFFAOYSA-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/h4,6H,5H2,1-3H3,(H,20,21).
What are the key properties of 7-tert-butyl-6-chloro-2-(trifluoromethyl)-5H-chromene-3-carboxylic acid?
7-tert-butyl-6-chloro-2-(trifluoromethyl)-5H-chromene-3-carboxylic acid has a molecular weight of 334.72 g/mol, XLogP of 4.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-6-chloro-2-(trifluoromethyl)-5H-chromene-3-carboxylic acid is sourced from PubChem (CID 91270142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).