2,5,7-trimethyl-8-(trifluoromethyl)-2-(5,5,5-trifluoro-4-methylpentyl)-3,4-dihydrochromen-6-ol

C19H24F6O2 — CID 15231047

IUPAC2,5,7-trimethyl-8-(trifluoromethyl)-2-(5,5,5-trifluoro-4-methylpentyl)-3,4-dihydrochromen-6-ol
SMILESCc1c(O)c(C)c(C(F)(F)F)c2c1CCC(C)(CCCC(C)C(F)(F)F)O2
InChIInChI=1S/C19H24F6O2/c1-10(18(20,21)22)6-5-8-17(4)9-7-13-11(2)15(26)12(3)14(16(13)27-17)19(23,24)25/h10,26H,5-9H2,1-4H3
InChIKeyJNJVSHCGBDCZIG-UHFFFAOYSA-N
MW398.39 g/mol
LogP6.48
Rot. Bonds4

About 2,5,7-trimethyl-8-(trifluoromethyl)-2-(5,5,5-trifluoro-4-methylpentyl)-3,4-dihydrochromen-6-ol

2,5,7-trimethyl-8-(trifluoromethyl)-2-(5,5,5-trifluoro-4-methylpentyl)-3,4-dihydrochromen-6-ol (PubChem CID 15231047) has the molecular formula C19H24F6O2 and a molecular weight of 398.39 g/mol. Its IUPAC name is 2,5,7-trimethyl-8-(trifluoromethyl)-2-(5,5,5-trifluoro-4-methylpentyl)-3,4-dihydrochromen-6-ol.

Molecular Properties

Compound Name2,5,7-trimethyl-8-(trifluoromethyl)-2-(5,5,5-trifluoro-4-methylpentyl)-3,4-dihydrochromen-6-ol
PubChem CID15231047
Molecular FormulaC19H24F6O2
Molecular Weight398.39 g/mol
Exact Mass398.17
IUPAC Name2,5,7-trimethyl-8-(trifluoromethyl)-2-(5,5,5-trifluoro-4-methylpentyl)-3,4-dihydrochromen-6-ol
SMILESCc1c(O)c(C)c(C(F)(F)F)c2c1CCC(C)(CCCC(C)C(F)(F)F)O2
InChIInChI=1S/C19H24F6O2/c1-10(18(20,21)22)6-5-8-17(4)9-7-13-11(2)15(26)12(3)14(16(13)27-17)19(23,24)25/h10,26H,5-9H2,1-4H3
InChIKeyJNJVSHCGBDCZIG-UHFFFAOYSA-N
XLogP6.48
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.39
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5,7-trimethyl-8-(trifluoromethyl)-2-(5,5,5-trifluoro-4-methylpentyl)-3,4-dihydrochromen-6-ol?
The IUPAC name of 2,5,7-trimethyl-8-(trifluoromethyl)-2-(5,5,5-trifluoro-4-methylpentyl)-3,4-dihydrochromen-6-ol (CID 15231047) is 2,5,7-trimethyl-8-(trifluoromethyl)-2-(5,5,5-trifluoro-4-methylpentyl)-3,4-dihydrochromen-6-ol.
What is the SMILES notation for 2,5,7-trimethyl-8-(trifluoromethyl)-2-(5,5,5-trifluoro-4-methylpentyl)-3,4-dihydrochromen-6-ol?
The canonical SMILES for 2,5,7-trimethyl-8-(trifluoromethyl)-2-(5,5,5-trifluoro-4-methylpentyl)-3,4-dihydrochromen-6-ol is Cc1c(O)c(C)c(C(F)(F)F)c2c1CCC(C)(CCCC(C)C(F)(F)F)O2.
What is the InChIKey of 2,5,7-trimethyl-8-(trifluoromethyl)-2-(5,5,5-trifluoro-4-methylpentyl)-3,4-dihydrochromen-6-ol?
The InChIKey is JNJVSHCGBDCZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F6O2/c1-10(18(20,21)22)6-5-8-17(4)9-7-13-11(2)15(26)12(3)14(16(13)27-17)19(23,24)25/h10,26H,5-9H2,1-4H3.
What are the key properties of 2,5,7-trimethyl-8-(trifluoromethyl)-2-(5,5,5-trifluoro-4-methylpentyl)-3,4-dihydrochromen-6-ol?
2,5,7-trimethyl-8-(trifluoromethyl)-2-(5,5,5-trifluoro-4-methylpentyl)-3,4-dihydrochromen-6-ol has a molecular weight of 398.39 g/mol, XLogP of 6.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,7-trimethyl-8-(trifluoromethyl)-2-(5,5,5-trifluoro-4-methylpentyl)-3,4-dihydrochromen-6-ol is sourced from PubChem (CID 15231047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).