3,3-bis(2,2,2-trifluoroethoxy)propylbenzene

C13H14F6O2 — CID 162401751

IUPAC3,3-bis(2,2,2-trifluoroethoxy)propylbenzene
SMILESFC(F)(F)COC(CCc1ccccc1)OCC(F)(F)F
InChIInChI=1S/C13H14F6O2/c14-12(15,16)8-20-11(21-9-13(17,18)19)7-6-10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeyMFHAYGFSRVZESP-UHFFFAOYSA-N
MW316.24 g/mol
LogP4.10
Rot. Bonds7

About 3,3-bis(2,2,2-trifluoroethoxy)propylbenzene

3,3-bis(2,2,2-trifluoroethoxy)propylbenzene (PubChem CID 162401751) has the molecular formula C13H14F6O2 and a molecular weight of 316.24 g/mol. Its IUPAC name is 3,3-bis(2,2,2-trifluoroethoxy)propylbenzene.

Molecular Properties

Compound Name3,3-bis(2,2,2-trifluoroethoxy)propylbenzene
PubChem CID162401751
Molecular FormulaC13H14F6O2
Molecular Weight316.24 g/mol
Exact Mass316.09
IUPAC Name3,3-bis(2,2,2-trifluoroethoxy)propylbenzene
SMILESFC(F)(F)COC(CCc1ccccc1)OCC(F)(F)F
InChIInChI=1S/C13H14F6O2/c14-12(15,16)8-20-11(21-9-13(17,18)19)7-6-10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeyMFHAYGFSRVZESP-UHFFFAOYSA-N
XLogP4.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3-bis(2,2,2-trifluoroethoxy)propylbenzene 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

Phenyl acetaldehyde dimethyl acetal
CID 60995
Acetaldehyde phenethyl propyl acetal
CID 61403
Phenyl acetaldehyde diisobutyl acetal
CID 71544
Phenylacetaldehyde diethyl acetal
CID 80584
Acetaldehyde butyl phenethyl acetal
CID 62876
Benzene, (2-(1-ethoxyethoxy)ethyl)-
CID 102849
2-Benzyl-1,3-dioxolane
CID 7562
1,1-Dimethoxy-3-phenylpropane
CID 95979
(3,3-Diethoxypropyl)benzene
CID 64820
Benzene, [2,2-bis(3-methylbutoxy)ethyl]-
CID 109464
2-Phenethyldioxolane
CID 64811
2H-Pyran, tetrahydro-2-(2-phenylethoxy)-
CID 102717

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(2,2,2-trifluoroethoxy)propylbenzene?
The IUPAC name of 3,3-bis(2,2,2-trifluoroethoxy)propylbenzene (CID 162401751) is 3,3-bis(2,2,2-trifluoroethoxy)propylbenzene.
What is the SMILES notation for 3,3-bis(2,2,2-trifluoroethoxy)propylbenzene?
The canonical SMILES for 3,3-bis(2,2,2-trifluoroethoxy)propylbenzene is FC(F)(F)COC(CCc1ccccc1)OCC(F)(F)F.
What is the InChIKey of 3,3-bis(2,2,2-trifluoroethoxy)propylbenzene?
The InChIKey is MFHAYGFSRVZESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F6O2/c14-12(15,16)8-20-11(21-9-13(17,18)19)7-6-10-4-2-1-3-5-10/h1-5,11H,6-9H2.
What are the key properties of 3,3-bis(2,2,2-trifluoroethoxy)propylbenzene?
3,3-bis(2,2,2-trifluoroethoxy)propylbenzene has a molecular weight of 316.24 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(2,2,2-trifluoroethoxy)propylbenzene is sourced from PubChem (CID 162401751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).