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

C24H37F3O2 — CID 2760563

IUPAC3-tetradecyl-2-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-4-one
SMILESCCCCCCCCCCCCCCc1c(C(F)(F)F)oc2c(c1=O)CCCC2
InChIInChI=1S/C24H37F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-22(28)19-16-14-15-18-21(19)29-23(20)24(25,26)27/h2-18H2,1H3
InChIKeyZCRRXHJJFMJOIW-UHFFFAOYSA-N
MW414.55 g/mol
LogP7.78
Rot. Bonds13

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

3-tetradecyl-2-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-4-one (PubChem CID 2760563) has the molecular formula C24H37F3O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 3-tetradecyl-2-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-4-one.

Molecular Properties

Compound Name3-tetradecyl-2-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-4-one
PubChem CID2760563
Molecular FormulaC24H37F3O2
Molecular Weight414.55 g/mol
Exact Mass414.27
IUPAC Name3-tetradecyl-2-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-4-one
SMILESCCCCCCCCCCCCCCc1c(C(F)(F)F)oc2c(c1=O)CCCC2
InChIInChI=1S/C24H37F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-22(28)19-16-14-15-18-21(19)29-23(20)24(25,26)27/h2-18H2,1H3
InChIKeyZCRRXHJJFMJOIW-UHFFFAOYSA-N
XLogP7.78
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-tetradecyl-2-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tetradecyl-2-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-4-one?
The IUPAC name of 3-tetradecyl-2-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-4-one (CID 2760563) is 3-tetradecyl-2-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-4-one.
What is the SMILES notation for 3-tetradecyl-2-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-4-one?
The canonical SMILES for 3-tetradecyl-2-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-4-one is CCCCCCCCCCCCCCc1c(C(F)(F)F)oc2c(c1=O)CCCC2.
What is the InChIKey of 3-tetradecyl-2-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-4-one?
The InChIKey is ZCRRXHJJFMJOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-22(28)19-16-14-15-18-21(19)29-23(20)24(25,26)27/h2-18H2,1H3.
What are the key properties of 3-tetradecyl-2-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-4-one?
3-tetradecyl-2-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-4-one has a molecular weight of 414.55 g/mol, XLogP of 7.78, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tetradecyl-2-(trifluoromethyl)-5,6,7,8-tetrahydrochromen-4-one is sourced from PubChem (CID 2760563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).