6-chloro-7-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C16H9ClF3O3S- — CID 58934492

IUPAC6-chloro-7-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESO=C([O-])C1=Cc2cc(Cl)c(Cc3cccs3)cc2OC1C(F)(F)F
InChIInChI=1S/C16H10ClF3O3S/c17-12-6-9-5-11(15(21)22)14(16(18,19)20)23-13(9)7-8(12)4-10-2-1-3-24-10/h1-3,5-7,14H,4H2,(H,21,22)/p-1
InChIKeyALEXEMNJKAWNHO-UHFFFAOYSA-M
MW373.76 g/mol
LogP3.45
Rot. Bonds3

About 6-chloro-7-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

6-chloro-7-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 58934492) has the molecular formula C16H9ClF3O3S- and a molecular weight of 373.76 g/mol. Its IUPAC name is 6-chloro-7-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name6-chloro-7-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID58934492
Molecular FormulaC16H9ClF3O3S-
Molecular Weight373.76 g/mol
Exact Mass372.99
IUPAC Name6-chloro-7-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESO=C([O-])C1=Cc2cc(Cl)c(Cc3cccs3)cc2OC1C(F)(F)F
InChIInChI=1S/C16H10ClF3O3S/c17-12-6-9-5-11(15(21)22)14(16(18,19)20)23-13(9)7-8(12)4-10-2-1-3-24-10/h1-3,5-7,14H,4H2,(H,21,22)/p-1
InChIKeyALEXEMNJKAWNHO-UHFFFAOYSA-M
XLogP3.45
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.76
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-7-(cyclohexylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 58934660
6-chloro-7-[(3-chloro-2-methoxy-5-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934614
6-methyl-7-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934607
6-chloro-7-[(S)-(4-chlorophenyl)sulfinyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 54484528
6-chloro-7-propan-2-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 10471276
6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 154467529
6-chloro-7-(2-ethylbutoxy)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 58934849
ethyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 15458898
4-acetyl-6-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 54187753
6-chloro-7-[methyl(2-methylpropyl)amino]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 53316645
2,2,2-trifluoro-N,N-bis(thiophen-2-ylmethyl)acetamide
CID 62490776
7-(4-bromo-2-chlorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11317698

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 6-chloro-7-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 58934492) is 6-chloro-7-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 6-chloro-7-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 6-chloro-7-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is O=C([O-])C1=Cc2cc(Cl)c(Cc3cccs3)cc2OC1C(F)(F)F.
What is the InChIKey of 6-chloro-7-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is ALEXEMNJKAWNHO-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H10ClF3O3S/c17-12-6-9-5-11(15(21)22)14(16(18,19)20)23-13(9)7-8(12)4-10-2-1-3-24-10/h1-3,5-7,14H,4H2,(H,21,22)/p-1.
What are the key properties of 6-chloro-7-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
6-chloro-7-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 373.76 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 58934492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).