3-tridecyl-2-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-4-one

C23H35F3O2 — CID 134911711

IUPAC3-tridecyl-2-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-4-one
SMILESCCCCCCCCCCCCCc1c(C(F)(F)F)oc2c(c1=O)CCCC2
InChIInChI=1S/C23H35F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-21(27)18-15-13-14-17-20(18)28-22(19)23(24,25)26/h2-17H2,1H3
InChIKeyGZHAQLVCHPEINB-UHFFFAOYSA-N
MW400.53 g/mol
LogP7.39
Rot. Bonds12

About 3-tridecyl-2-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-4-one

3-tridecyl-2-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-4-one (PubChem CID 134911711) has the molecular formula C23H35F3O2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 3-tridecyl-2-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-4-one.

Molecular Properties

Compound Name3-tridecyl-2-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-4-one
PubChem CID134911711
Molecular FormulaC23H35F3O2
Molecular Weight400.53 g/mol
Exact Mass400.26
IUPAC Name3-tridecyl-2-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-4-one
SMILESCCCCCCCCCCCCCc1c(C(F)(F)F)oc2c(c1=O)CCCC2
InChIInChI=1S/C23H35F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-21(27)18-15-13-14-17-20(18)28-22(19)23(24,25)26/h2-17H2,1H3
InChIKeyGZHAQLVCHPEINB-UHFFFAOYSA-N
XLogP7.39
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.53
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tridecyl-2-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-4-one?
The IUPAC name of 3-tridecyl-2-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-4-one (CID 134911711) is 3-tridecyl-2-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-4-one.
What is the SMILES notation for 3-tridecyl-2-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-4-one?
The canonical SMILES for 3-tridecyl-2-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-4-one is CCCCCCCCCCCCCc1c(C(F)(F)F)oc2c(c1=O)CCCC2.
What is the InChIKey of 3-tridecyl-2-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-4-one?
The InChIKey is GZHAQLVCHPEINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-21(27)18-15-13-14-17-20(18)28-22(19)23(24,25)26/h2-17H2,1H3.
What are the key properties of 3-tridecyl-2-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-4-one?
3-tridecyl-2-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-4-one has a molecular weight of 400.53 g/mol, XLogP of 7.39, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tridecyl-2-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-4-one is sourced from PubChem (CID 134911711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).