(2S)-7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene

C17H12ClF3O — CID 141097878

IUPAC(2S)-7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene
SMILESFC(F)(F)[C@@H]1C=Cc2cc(Cl)c(Cc3ccccc3)cc2O1
InChIInChI=1S/C17H12ClF3O/c18-14-9-12-6-7-16(17(19,20)21)22-15(12)10-13(14)8-11-4-2-1-3-5-11/h1-7,9-10,16H,8H2/t16-/m0/s1
InChIKeyZVTXFEAENQGHSW-INIZCTEOSA-N
MW324.73 g/mol
LogP5.27
Rot. Bonds2

About (2S)-7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene

(2S)-7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene (PubChem CID 141097878) has the molecular formula C17H12ClF3O and a molecular weight of 324.73 g/mol. Its IUPAC name is (2S)-7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene.

Molecular Properties

Compound Name(2S)-7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene
PubChem CID141097878
Molecular FormulaC17H12ClF3O
Molecular Weight324.73 g/mol
Exact Mass324.05
IUPAC Name(2S)-7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene
SMILESFC(F)(F)[C@@H]1C=Cc2cc(Cl)c(Cc3ccccc3)cc2O1
InChIInChI=1S/C17H12ClF3O/c18-14-9-12-6-7-16(17(19,20)21)22-15(12)10-13(14)8-11-4-2-1-3-5-11/h1-7,9-10,16H,8H2/t16-/m0/s1
InChIKeyZVTXFEAENQGHSW-INIZCTEOSA-N
XLogP5.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.73
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene?
The IUPAC name of (2S)-7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene (CID 141097878) is (2S)-7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene.
What is the SMILES notation for (2S)-7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene?
The canonical SMILES for (2S)-7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene is FC(F)(F)[C@@H]1C=Cc2cc(Cl)c(Cc3ccccc3)cc2O1.
What is the InChIKey of (2S)-7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene?
The InChIKey is ZVTXFEAENQGHSW-INIZCTEOSA-N. The full InChI is InChI=1S/C17H12ClF3O/c18-14-9-12-6-7-16(17(19,20)21)22-15(12)10-13(14)8-11-4-2-1-3-5-11/h1-7,9-10,16H,8H2/t16-/m0/s1.
What are the key properties of (2S)-7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene?
(2S)-7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene has a molecular weight of 324.73 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene is sourced from PubChem (CID 141097878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).