2-(2,2-diethoxyethoxy)-4-[(E)-prop-1-enyl]-1-(trifluoromethyl)benzene

C16H21F3O3 — CID 166929604

IUPAC2-(2,2-diethoxyethoxy)-4-[(E)-prop-1-enyl]-1-(trifluoromethyl)benzene
SMILESC/C=C/c1ccc(C(F)(F)F)c(OCC(OCC)OCC)c1
InChIInChI=1S/C16H21F3O3/c1-4-7-12-8-9-13(16(17,18)19)14(10-12)22-11-15(20-5-2)21-6-3/h4,7-10,15H,5-6,11H2,1-3H3/b7-4+
InChIKeyRJNSMXRSRATZEP-QPJJXVBHSA-N
MW318.34 g/mol
LogP4.52
Rot. Bonds8

About 2-(2,2-diethoxyethoxy)-4-[(E)-prop-1-enyl]-1-(trifluoromethyl)benzene

2-(2,2-diethoxyethoxy)-4-[(E)-prop-1-enyl]-1-(trifluoromethyl)benzene (PubChem CID 166929604) has the molecular formula C16H21F3O3 and a molecular weight of 318.34 g/mol. Its IUPAC name is 2-(2,2-diethoxyethoxy)-4-[(E)-prop-1-enyl]-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-(2,2-diethoxyethoxy)-4-[(E)-prop-1-enyl]-1-(trifluoromethyl)benzene
PubChem CID166929604
Molecular FormulaC16H21F3O3
Molecular Weight318.34 g/mol
Exact Mass318.14
IUPAC Name2-(2,2-diethoxyethoxy)-4-[(E)-prop-1-enyl]-1-(trifluoromethyl)benzene
SMILESC/C=C/c1ccc(C(F)(F)F)c(OCC(OCC)OCC)c1
InChIInChI=1S/C16H21F3O3/c1-4-7-12-8-9-13(16(17,18)19)14(10-12)22-11-15(20-5-2)21-6-3/h4,7-10,15H,5-6,11H2,1-3H3/b7-4+
InChIKeyRJNSMXRSRATZEP-QPJJXVBHSA-N
XLogP4.52
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2,2-diethoxyethoxy)-4-[(E)-prop-1-enyl]-1-(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

1-(2,2-diethoxyethoxy)-2-(trifluoromethyl)benzene
CID 63628931
1-tert-butyl-2-(2,2-diethoxyethoxy)benzene
CID 13416777
[3-(2,2-difluoroethoxy)-4-(trifluoromethyl)phenyl]methylidenehydrazine
CID 168531118
1-fluoro-4-prop-1-enyl-2-(trifluoromethyl)benzene
CID 173058439
1-ethoxy-2-fluoro-4-prop-1-enylbenzene
CID 58719170
1-bromo-4-prop-1-enyl-2-(trifluoromethyl)benzene
CID 141113367
1,2-bis(methoxymethoxy)-4-[(E)-prop-1-enyl]benzene
CID 58923294
4-(2,2-diethoxyethoxy)-3-nitrobenzaldehyde
CID 114459531
3-[2-methoxy-4-[(Z)-prop-1-enyl]phenoxy]propane-1,2-diol
CID 20839076
[2-ethoxy-5-[(Z)-prop-1-enyl]phenyl] acetate
CID 46865359
3-(2-hydroxyethoxy)-4-(trifluoromethyl)benzaldehyde
CID 164915077
2-chloro-1-(2,2-diethoxyethoxy)-4-methylbenzene
CID 63628940

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethoxyethoxy)-4-[(E)-prop-1-enyl]-1-(trifluoromethyl)benzene?
The IUPAC name of 2-(2,2-diethoxyethoxy)-4-[(E)-prop-1-enyl]-1-(trifluoromethyl)benzene (CID 166929604) is 2-(2,2-diethoxyethoxy)-4-[(E)-prop-1-enyl]-1-(trifluoromethyl)benzene.
What is the SMILES notation for 2-(2,2-diethoxyethoxy)-4-[(E)-prop-1-enyl]-1-(trifluoromethyl)benzene?
The canonical SMILES for 2-(2,2-diethoxyethoxy)-4-[(E)-prop-1-enyl]-1-(trifluoromethyl)benzene is C/C=C/c1ccc(C(F)(F)F)c(OCC(OCC)OCC)c1.
What is the InChIKey of 2-(2,2-diethoxyethoxy)-4-[(E)-prop-1-enyl]-1-(trifluoromethyl)benzene?
The InChIKey is RJNSMXRSRATZEP-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H21F3O3/c1-4-7-12-8-9-13(16(17,18)19)14(10-12)22-11-15(20-5-2)21-6-3/h4,7-10,15H,5-6,11H2,1-3H3/b7-4+.
What are the key properties of 2-(2,2-diethoxyethoxy)-4-[(E)-prop-1-enyl]-1-(trifluoromethyl)benzene?
2-(2,2-diethoxyethoxy)-4-[(E)-prop-1-enyl]-1-(trifluoromethyl)benzene has a molecular weight of 318.34 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethoxyethoxy)-4-[(E)-prop-1-enyl]-1-(trifluoromethyl)benzene is sourced from PubChem (CID 166929604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).