1-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromen-3-yl]ethenol

C13H10ClF3O2 — CID 142450584

IUPAC1-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromen-3-yl]ethenol
SMILESC=C(O)C1=Cc2cc(Cl)cc(C)c2O[C@@H]1C(F)(F)F
InChIInChI=1S/C13H10ClF3O2/c1-6-3-9(14)4-8-5-10(7(2)18)12(13(15,16)17)19-11(6)8/h3-5,12,18H,2H2,1H3/t12-/m0/s1
InChIKeyJEQQXLQWZSHVMJ-LBPRGKRZSA-N
MW290.67 g/mol
LogP4.43
Rot. Bonds1

About 1-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromen-3-yl]ethenol

1-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromen-3-yl]ethenol (PubChem CID 142450584) has the molecular formula C13H10ClF3O2 and a molecular weight of 290.67 g/mol. Its IUPAC name is 1-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromen-3-yl]ethenol.

Molecular Properties

Compound Name1-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromen-3-yl]ethenol
PubChem CID142450584
Molecular FormulaC13H10ClF3O2
Molecular Weight290.67 g/mol
Exact Mass290.03
IUPAC Name1-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromen-3-yl]ethenol
SMILESC=C(O)C1=Cc2cc(Cl)cc(C)c2O[C@@H]1C(F)(F)F
InChIInChI=1S/C13H10ClF3O2/c1-6-3-9(14)4-8-5-10(7(2)18)12(13(15,16)17)19-11(6)8/h3-5,12,18H,2H2,1H3/t12-/m0/s1
InChIKeyJEQQXLQWZSHVMJ-LBPRGKRZSA-N
XLogP4.43
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.67
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromen-3-yl]ethenol?
The IUPAC name of 1-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromen-3-yl]ethenol (CID 142450584) is 1-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromen-3-yl]ethenol.
What is the SMILES notation for 1-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromen-3-yl]ethenol?
The canonical SMILES for 1-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromen-3-yl]ethenol is C=C(O)C1=Cc2cc(Cl)cc(C)c2O[C@@H]1C(F)(F)F.
What is the InChIKey of 1-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromen-3-yl]ethenol?
The InChIKey is JEQQXLQWZSHVMJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H10ClF3O2/c1-6-3-9(14)4-8-5-10(7(2)18)12(13(15,16)17)19-11(6)8/h3-5,12,18H,2H2,1H3/t12-/m0/s1.
What are the key properties of 1-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromen-3-yl]ethenol?
1-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromen-3-yl]ethenol has a molecular weight of 290.67 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 1-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromen-3-yl]ethenol is sourced from PubChem (CID 142450584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).