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

C18H17ClF3O3- — CID 58934660

IUPAC6-chloro-7-(cyclohexylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESO=C([O-])C1=Cc2cc(Cl)c(CC3CCCCC3)cc2OC1C(F)(F)F
InChIInChI=1S/C18H18ClF3O3/c19-14-8-12-7-13(17(23)24)16(18(20,21)22)25-15(12)9-11(14)6-10-4-2-1-3-5-10/h7-10,16H,1-6H2,(H,23,24)/p-1
InChIKeyMWEXFLYUHOIGRJ-UHFFFAOYSA-M
MW373.78 g/mol
LogP3.92
Rot. Bonds3

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

6-chloro-7-(cyclohexylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 58934660) has the molecular formula C18H17ClF3O3- and a molecular weight of 373.78 g/mol. Its IUPAC name is 6-chloro-7-(cyclohexylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name6-chloro-7-(cyclohexylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID58934660
Molecular FormulaC18H17ClF3O3-
Molecular Weight373.78 g/mol
Exact Mass373.08
IUPAC Name6-chloro-7-(cyclohexylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESO=C([O-])C1=Cc2cc(Cl)c(CC3CCCCC3)cc2OC1C(F)(F)F
InChIInChI=1S/C18H18ClF3O3/c19-14-8-12-7-13(17(23)24)16(18(20,21)22)25-15(12)9-11(14)6-10-4-2-1-3-5-10/h7-10,16H,1-6H2,(H,23,24)/p-1
InChIKeyMWEXFLYUHOIGRJ-UHFFFAOYSA-M
XLogP3.92
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.78
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(cyclohexylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 6-chloro-7-(cyclohexylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 58934660) is 6-chloro-7-(cyclohexylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 6-chloro-7-(cyclohexylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 6-chloro-7-(cyclohexylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is O=C([O-])C1=Cc2cc(Cl)c(CC3CCCCC3)cc2OC1C(F)(F)F.
What is the InChIKey of 6-chloro-7-(cyclohexylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is MWEXFLYUHOIGRJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18ClF3O3/c19-14-8-12-7-13(17(23)24)16(18(20,21)22)25-15(12)9-11(14)6-10-4-2-1-3-5-10/h7-10,16H,1-6H2,(H,23,24)/p-1.
What are the key properties of 6-chloro-7-(cyclohexylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
6-chloro-7-(cyclohexylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 373.78 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(cyclohexylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 58934660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).