1-[2-(1,1-dimethoxyethyl)decyl]-3-(trifluoromethyl)benzene

C21H33F3O2 — CID 151612561

IUPAC1-[2-(1,1-dimethoxyethyl)decyl]-3-(trifluoromethyl)benzene
SMILESCCCCCCCCC(Cc1cccc(C(F)(F)F)c1)C(C)(OC)OC
InChIInChI=1S/C21H33F3O2/c1-5-6-7-8-9-10-13-18(20(2,25-3)26-4)15-17-12-11-14-19(16-17)21(22,23)24/h11-12,14,16,18H,5-10,13,15H2,1-4H3
InChIKeyQMUVXCVFWWGGSS-UHFFFAOYSA-N
MW374.49 g/mol
LogP6.62
Rot. Bonds12

About 1-[2-(1,1-dimethoxyethyl)decyl]-3-(trifluoromethyl)benzene

1-[2-(1,1-dimethoxyethyl)decyl]-3-(trifluoromethyl)benzene (PubChem CID 151612561) has the molecular formula C21H33F3O2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 1-[2-(1,1-dimethoxyethyl)decyl]-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[2-(1,1-dimethoxyethyl)decyl]-3-(trifluoromethyl)benzene
PubChem CID151612561
Molecular FormulaC21H33F3O2
Molecular Weight374.49 g/mol
Exact Mass374.24
IUPAC Name1-[2-(1,1-dimethoxyethyl)decyl]-3-(trifluoromethyl)benzene
SMILESCCCCCCCCC(Cc1cccc(C(F)(F)F)c1)C(C)(OC)OC
InChIInChI=1S/C21H33F3O2/c1-5-6-7-8-9-10-13-18(20(2,25-3)26-4)15-17-12-11-14-19(16-17)21(22,23)24/h11-12,14,16,18H,5-10,13,15H2,1-4H3
InChIKeyQMUVXCVFWWGGSS-UHFFFAOYSA-N
XLogP6.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.49
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[2-(1,1-dimethoxyethyl)decyl]-3-(trifluoromethyl)benzene 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

2-(1,1-dimethoxyethyl)decylbenzene
CID 151688969
1,1-diethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]decan-1-ol
CID 150655129
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-tert-butyl-3-[2-(trifluoromethyl)pentyl]benzene
CID 70646216
diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794
1-[6-(1,1-dimethoxyethyl)tetradecyl]-4-fluorobenzene
CID 150917008
N-[5-(1,1-dimethoxyethyl)tridecyl]aniline
CID 151722105
N-ethyl-3,3-dimethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 83139698
N-octyl-N-[[3-(trifluoromethyl)phenyl]methyl]octan-1-amine
CID 6426222
1-[4-(1,1-dimethoxypropyl)dodecyl]-4-(trifluoromethyl)benzene
CID 152548606

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dimethoxyethyl)decyl]-3-(trifluoromethyl)benzene?
The IUPAC name of 1-[2-(1,1-dimethoxyethyl)decyl]-3-(trifluoromethyl)benzene (CID 151612561) is 1-[2-(1,1-dimethoxyethyl)decyl]-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[2-(1,1-dimethoxyethyl)decyl]-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-[2-(1,1-dimethoxyethyl)decyl]-3-(trifluoromethyl)benzene is CCCCCCCCC(Cc1cccc(C(F)(F)F)c1)C(C)(OC)OC.
What is the InChIKey of 1-[2-(1,1-dimethoxyethyl)decyl]-3-(trifluoromethyl)benzene?
The InChIKey is QMUVXCVFWWGGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3O2/c1-5-6-7-8-9-10-13-18(20(2,25-3)26-4)15-17-12-11-14-19(16-17)21(22,23)24/h11-12,14,16,18H,5-10,13,15H2,1-4H3.
What are the key properties of 1-[2-(1,1-dimethoxyethyl)decyl]-3-(trifluoromethyl)benzene?
1-[2-(1,1-dimethoxyethyl)decyl]-3-(trifluoromethyl)benzene has a molecular weight of 374.49 g/mol, XLogP of 6.62, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dimethoxyethyl)decyl]-3-(trifluoromethyl)benzene is sourced from PubChem (CID 151612561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).