16-[4-(trifluoromethoxy)phenyl]hexadecan-2-one

C23H35F3O2 — CID 70484420

IUPAC16-[4-(trifluoromethoxy)phenyl]hexadecan-2-one
SMILESCC(=O)CCCCCCCCCCCCCCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H35F3O2/c1-20(27)14-12-10-8-6-4-2-3-5-7-9-11-13-15-21-16-18-22(19-17-21)28-23(24,25)26/h16-19H,2-15H2,1H3
InChIKeyLNPXPGMQTSOFTQ-UHFFFAOYSA-N
MW400.53 g/mol
LogP7.79
Rot. Bonds16

About 16-[4-(trifluoromethoxy)phenyl]hexadecan-2-one

16-[4-(trifluoromethoxy)phenyl]hexadecan-2-one (PubChem CID 70484420) has the molecular formula C23H35F3O2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 16-[4-(trifluoromethoxy)phenyl]hexadecan-2-one.

Molecular Properties

Compound Name16-[4-(trifluoromethoxy)phenyl]hexadecan-2-one
PubChem CID70484420
Molecular FormulaC23H35F3O2
Molecular Weight400.53 g/mol
Exact Mass400.26
IUPAC Name16-[4-(trifluoromethoxy)phenyl]hexadecan-2-one
SMILESCC(=O)CCCCCCCCCCCCCCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H35F3O2/c1-20(27)14-12-10-8-6-4-2-3-5-7-9-11-13-15-21-16-18-22(19-17-21)28-23(24,25)26/h16-19H,2-15H2,1H3
InChIKeyLNPXPGMQTSOFTQ-UHFFFAOYSA-N
XLogP7.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.53
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 16-[4-(trifluoromethoxy)phenyl]hexadecan-2-one with MolForge

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

Launch Full Analysis

Related Compounds

5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentanoic acid
CID 68891418
5-[4-(trifluoromethoxy)phenoxy]pentan-2-one
CID 113497431
5-[4-(trifluoromethoxy)phenyl]pentan-1-ol
CID 174874438
16-[4-(2-(18F)fluoroethoxy)phenyl]hexadecan-2-one
CID 87414721
1-bromo-4-[4-[4-(trifluoromethoxy)phenyl]butyl]benzene
CID 90901718
2-[4-(3-oxobutyl)phenoxy]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 7643070
1-pentyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]benzene
CID 18984117
3-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 43445791
methyl 4-[4-(6-oxoheptyl)phenyl]benzoate
CID 142052369
6-(4-butylphenoxy)hexan-2-one
CID 115492852
3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanamide
CID 155345859
1,6-bis[4-(trifluoromethoxy)phenyl]hexane-1,6-dione
CID 10502949

Frequently Asked Questions

What is the IUPAC name of 16-[4-(trifluoromethoxy)phenyl]hexadecan-2-one?
The IUPAC name of 16-[4-(trifluoromethoxy)phenyl]hexadecan-2-one (CID 70484420) is 16-[4-(trifluoromethoxy)phenyl]hexadecan-2-one.
What is the SMILES notation for 16-[4-(trifluoromethoxy)phenyl]hexadecan-2-one?
The canonical SMILES for 16-[4-(trifluoromethoxy)phenyl]hexadecan-2-one is CC(=O)CCCCCCCCCCCCCCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 16-[4-(trifluoromethoxy)phenyl]hexadecan-2-one?
The InChIKey is LNPXPGMQTSOFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F3O2/c1-20(27)14-12-10-8-6-4-2-3-5-7-9-11-13-15-21-16-18-22(19-17-21)28-23(24,25)26/h16-19H,2-15H2,1H3.
What are the key properties of 16-[4-(trifluoromethoxy)phenyl]hexadecan-2-one?
16-[4-(trifluoromethoxy)phenyl]hexadecan-2-one has a molecular weight of 400.53 g/mol, XLogP of 7.79, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[4-(trifluoromethoxy)phenyl]hexadecan-2-one is sourced from PubChem (CID 70484420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).