(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C11H4Cl2F3O3- — CID 59111486

IUPAC(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESO=C([O-])C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F
InChIInChI=1S/C11H5Cl2F3O3/c12-5-1-4-2-6(10(17)18)9(11(14,15)16)19-8(4)7(13)3-5/h1-3,9H,(H,17,18)/p-1/t9-/m0/s1
InChIKeyZFKBWSREWJOSSJ-VIFPVBQESA-M
MW312.05 g/mol
LogP2.45
Rot. Bonds1

About (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 59111486) has the molecular formula C11H4Cl2F3O3- and a molecular weight of 312.05 g/mol. Its IUPAC name is (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID59111486
Molecular FormulaC11H4Cl2F3O3-
Molecular Weight312.05 g/mol
Exact Mass310.95
IUPAC Name(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESO=C([O-])C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F
InChIInChI=1S/C11H5Cl2F3O3/c12-5-1-4-2-6(10(17)18)9(11(14,15)16)19-8(4)7(13)3-5/h1-3,9H,(H,17,18)/p-1/t9-/m0/s1
InChIKeyZFKBWSREWJOSSJ-VIFPVBQESA-M
XLogP2.45
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.05
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 59111486) is (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is O=C([O-])C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F.
What is the InChIKey of (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is ZFKBWSREWJOSSJ-VIFPVBQESA-M. The full InChI is InChI=1S/C11H5Cl2F3O3/c12-5-1-4-2-6(10(17)18)9(11(14,15)16)19-8(4)7(13)3-5/h1-3,9H,(H,17,18)/p-1/t9-/m0/s1.
What are the key properties of (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 312.05 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 59111486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).