(4S)-6-bromo-2-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydrochromen-4-ol

C14H16BrF3O2 — CID 104951175

IUPAC(4S)-6-bromo-2-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydrochromen-4-ol
SMILESCC1(CCCC(F)(F)F)C[C@H](O)c2cc(Br)ccc2O1
InChIInChI=1S/C14H16BrF3O2/c1-13(5-2-6-14(16,17)18)8-11(19)10-7-9(15)3-4-12(10)20-13/h3-4,7,11,19H,2,5-6,8H2,1H3/t11-,13?/m0/s1
InChIKeyHLFJEHKHYUGUOT-AMGKYWFPSA-N
MW353.18 g/mol
LogP4.76
Rot. Bonds3

About (4S)-6-bromo-2-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydrochromen-4-ol

(4S)-6-bromo-2-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydrochromen-4-ol (PubChem CID 104951175) has the molecular formula C14H16BrF3O2 and a molecular weight of 353.18 g/mol. Its IUPAC name is (4S)-6-bromo-2-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydrochromen-4-ol.

Molecular Properties

Compound Name(4S)-6-bromo-2-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydrochromen-4-ol
PubChem CID104951175
Molecular FormulaC14H16BrF3O2
Molecular Weight353.18 g/mol
Exact Mass352.03
IUPAC Name(4S)-6-bromo-2-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydrochromen-4-ol
SMILESCC1(CCCC(F)(F)F)C[C@H](O)c2cc(Br)ccc2O1
InChIInChI=1S/C14H16BrF3O2/c1-13(5-2-6-14(16,17)18)8-11(19)10-7-9(15)3-4-12(10)20-13/h3-4,7,11,19H,2,5-6,8H2,1H3/t11-,13?/m0/s1
InChIKeyHLFJEHKHYUGUOT-AMGKYWFPSA-N
XLogP4.76
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-bromo-2-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydrochromen-4-ol?
The IUPAC name of (4S)-6-bromo-2-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydrochromen-4-ol (CID 104951175) is (4S)-6-bromo-2-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydrochromen-4-ol.
What is the SMILES notation for (4S)-6-bromo-2-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydrochromen-4-ol?
The canonical SMILES for (4S)-6-bromo-2-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydrochromen-4-ol is CC1(CCCC(F)(F)F)C[C@H](O)c2cc(Br)ccc2O1.
What is the InChIKey of (4S)-6-bromo-2-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydrochromen-4-ol?
The InChIKey is HLFJEHKHYUGUOT-AMGKYWFPSA-N. The full InChI is InChI=1S/C14H16BrF3O2/c1-13(5-2-6-14(16,17)18)8-11(19)10-7-9(15)3-4-12(10)20-13/h3-4,7,11,19H,2,5-6,8H2,1H3/t11-,13?/m0/s1.
What are the key properties of (4S)-6-bromo-2-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydrochromen-4-ol?
(4S)-6-bromo-2-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydrochromen-4-ol has a molecular weight of 353.18 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-bromo-2-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydrochromen-4-ol is sourced from PubChem (CID 104951175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).