7-methoxy-2-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydrochromen-4-ol

C15H19F3O3 — CID 114714275

IUPAC7-methoxy-2-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydrochromen-4-ol
SMILESCOc1ccc2c(c1)OC(C)(CCCC(F)(F)F)CC2O
InChIInChI=1S/C15H19F3O3/c1-14(6-3-7-15(16,17)18)9-12(19)11-5-4-10(20-2)8-13(11)21-14/h4-5,8,12,19H,3,6-7,9H2,1-2H3
InChIKeyIREXOAQHGZVPIO-UHFFFAOYSA-N
MW304.31 g/mol
LogP4.00
Rot. Bonds4

About 7-methoxy-2-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydrochromen-4-ol

7-methoxy-2-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydrochromen-4-ol (PubChem CID 114714275) has the molecular formula C15H19F3O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is 7-methoxy-2-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydrochromen-4-ol.

Molecular Properties

Compound Name7-methoxy-2-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydrochromen-4-ol
PubChem CID114714275
Molecular FormulaC15H19F3O3
Molecular Weight304.31 g/mol
Exact Mass304.13
IUPAC Name7-methoxy-2-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydrochromen-4-ol
SMILESCOc1ccc2c(c1)OC(C)(CCCC(F)(F)F)CC2O
InChIInChI=1S/C15H19F3O3/c1-14(6-3-7-15(16,17)18)9-12(19)11-5-4-10(20-2)8-13(11)21-14/h4-5,8,12,19H,3,6-7,9H2,1-2H3
InChIKeyIREXOAQHGZVPIO-UHFFFAOYSA-N
XLogP4.00
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-7-methoxy-2-methyl-2-pentyl-3,4-dihydrochromen-4-ol
CID 104948818
(4R)-7-methoxy-2-methyl-2-(3-methylbutyl)-3,4-dihydrochromen-4-ol
CID 104948574
(4R)-6-chloro-2-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydrochromen-4-ol
CID 104949160
(4S)-6-bromo-2-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydrochromen-4-ol
CID 104951175
(4R)-6-methoxy-2-methyl-2-(3-methylbutyl)-3,4-dihydrochromen-4-ol
CID 104951004
6-methoxy-2-(2-methoxyethyl)-2-methyl-3,4-dihydrochromen-4-ol
CID 114715309
(4S)-2-cyclopropyl-7-methoxy-2-methyl-3,4-dihydrochromen-4-ol
CID 104948836
(4R)-2-heptyl-7-methoxy-2-methyl-3,4-dihydrochromen-4-amine
CID 104944785
(4R)-3',7-dimethoxyspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ol
CID 106825043
6-methoxy-2-methyl-2-(2-methylpropyl)-3,4-dihydrochromen-4-ol
CID 114715296
(4S)-7-methoxy-3',5'-dimethylspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol
CID 104948842
7-methoxyspiro[3,4-dihydrochromene-2,3'-pyrrolidine]-4-ol
CID 82045910

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydrochromen-4-ol?
The IUPAC name of 7-methoxy-2-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydrochromen-4-ol (CID 114714275) is 7-methoxy-2-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydrochromen-4-ol.
What is the SMILES notation for 7-methoxy-2-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydrochromen-4-ol?
The canonical SMILES for 7-methoxy-2-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydrochromen-4-ol is COc1ccc2c(c1)OC(C)(CCCC(F)(F)F)CC2O.
What is the InChIKey of 7-methoxy-2-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydrochromen-4-ol?
The InChIKey is IREXOAQHGZVPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O3/c1-14(6-3-7-15(16,17)18)9-12(19)11-5-4-10(20-2)8-13(11)21-14/h4-5,8,12,19H,3,6-7,9H2,1-2H3.
What are the key properties of 7-methoxy-2-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydrochromen-4-ol?
7-methoxy-2-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydrochromen-4-ol has a molecular weight of 304.31 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydrochromen-4-ol is sourced from PubChem (CID 114714275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).