1,1-diethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]decan-1-ol

C22H35F3O3 — CID 150655129

IUPAC1,1-diethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]decan-1-ol
SMILESCCCCCCCCC(Cc1cccc(C(F)(F)F)c1)C(O)(OCC)OCC
InChIInChI=1S/C22H35F3O3/c1-4-7-8-9-10-11-14-20(22(26,27-5-2)28-6-3)17-18-13-12-15-19(16-18)21(23,24)25/h12-13,15-16,20,26H,4-11,14,17H2,1-3H3
InChIKeyJCRQWPMJMANVIW-UHFFFAOYSA-N
MW404.51 g/mol
LogP6.33
Rot. Bonds14

About 1,1-diethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]decan-1-ol

1,1-diethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]decan-1-ol (PubChem CID 150655129) has the molecular formula C22H35F3O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 1,1-diethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]decan-1-ol.

Molecular Properties

Compound Name1,1-diethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]decan-1-ol
PubChem CID150655129
Molecular FormulaC22H35F3O3
Molecular Weight404.51 g/mol
Exact Mass404.25
IUPAC Name1,1-diethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]decan-1-ol
SMILESCCCCCCCCC(Cc1cccc(C(F)(F)F)c1)C(O)(OCC)OCC
InChIInChI=1S/C22H35F3O3/c1-4-7-8-9-10-11-14-20(22(26,27-5-2)28-6-3)17-18-13-12-15-19(16-18)21(23,24)25/h12-13,15-16,20,26H,4-11,14,17H2,1-3H3
InChIKeyJCRQWPMJMANVIW-UHFFFAOYSA-N
XLogP6.33
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1,1-diethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]decan-1-ol 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

1-[2-(1,1-dimethoxyethyl)decyl]-3-(trifluoromethyl)benzene
CID 151612561
1-[3-(trifluoromethyl)phenyl]octan-2-ol
CID 65149077
1-[3-(trifluoromethyl)phenyl]heptan-2-ol
CID 65149247
1,3-bis(trifluoromethyl)-5-[2-(tripropoxymethyl)decyl]benzene
CID 152607053
1-[6-(2-ethoxypropan-2-yl)tetradecyl]-3,5-bis(trifluoromethyl)benzene
CID 151548210
diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794
2-[3-(3,4-difluorophenyl)propyl]-1,1-diethoxydecan-1-ol
CID 152503932
2-[4-[3,5-bis(trifluoromethyl)phenyl]butyl]-1,1-di(propan-2-yloxy)decan-1-ol
CID 151450760
2-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]decane-1,1,1-triol
CID 151231987
3-methyl-1-[3-(trifluoromethyl)phenyl]hexan-2-ol
CID 65149566
1-fluoro-3-[7-(triethoxymethyl)pentadecyl]benzene
CID 172751050
1-[4-(1,1-diethoxyethyl)dodecyl]-4-(trifluoromethyl)benzene
CID 150416449

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]decan-1-ol?
The IUPAC name of 1,1-diethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]decan-1-ol (CID 150655129) is 1,1-diethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]decan-1-ol.
What is the SMILES notation for 1,1-diethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]decan-1-ol?
The canonical SMILES for 1,1-diethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]decan-1-ol is CCCCCCCCC(Cc1cccc(C(F)(F)F)c1)C(O)(OCC)OCC.
What is the InChIKey of 1,1-diethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]decan-1-ol?
The InChIKey is JCRQWPMJMANVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35F3O3/c1-4-7-8-9-10-11-14-20(22(26,27-5-2)28-6-3)17-18-13-12-15-19(16-18)21(23,24)25/h12-13,15-16,20,26H,4-11,14,17H2,1-3H3.
What are the key properties of 1,1-diethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]decan-1-ol?
1,1-diethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]decan-1-ol has a molecular weight of 404.51 g/mol, XLogP of 6.33, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]decan-1-ol is sourced from PubChem (CID 150655129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).