1-(4,4-diethoxy-1,1-difluorobutyl)-3-(trifluoromethyl)benzene

C15H19F5O2 — CID 134960944

IUPAC1-(4,4-diethoxy-1,1-difluorobutyl)-3-(trifluoromethyl)benzene
SMILESCCOC(CCC(F)(F)c1cccc(C(F)(F)F)c1)OCC
InChIInChI=1S/C15H19F5O2/c1-3-21-13(22-4-2)8-9-14(16,17)11-6-5-7-12(10-11)15(18,19)20/h5-7,10,13H,3-4,8-9H2,1-2H3
InChIKeyXPXHNOBQQHNTRB-UHFFFAOYSA-N
MW326.31 g/mol
LogP4.98
Rot. Bonds8

About 1-(4,4-diethoxy-1,1-difluorobutyl)-3-(trifluoromethyl)benzene

1-(4,4-diethoxy-1,1-difluorobutyl)-3-(trifluoromethyl)benzene (PubChem CID 134960944) has the molecular formula C15H19F5O2 and a molecular weight of 326.31 g/mol. Its IUPAC name is 1-(4,4-diethoxy-1,1-difluorobutyl)-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(4,4-diethoxy-1,1-difluorobutyl)-3-(trifluoromethyl)benzene
PubChem CID134960944
Molecular FormulaC15H19F5O2
Molecular Weight326.31 g/mol
Exact Mass326.13
IUPAC Name1-(4,4-diethoxy-1,1-difluorobutyl)-3-(trifluoromethyl)benzene
SMILESCCOC(CCC(F)(F)c1cccc(C(F)(F)F)c1)OCC
InChIInChI=1S/C15H19F5O2/c1-3-21-13(22-4-2)8-9-14(16,17)11-6-5-7-12(10-11)15(18,19)20/h5-7,10,13H,3-4,8-9H2,1-2H3
InChIKeyXPXHNOBQQHNTRB-UHFFFAOYSA-N
XLogP4.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Acetaldehyde phenethyl propyl acetal
CID 61403
Phenylacetaldehyde diethyl acetal
CID 80584
Acetaldehyde butyl phenethyl acetal
CID 62876
Benzene, (2-(1-ethoxyethoxy)ethyl)-
CID 102849
1,1-Dimethoxy-3-phenylpropane
CID 95979
(3,3-Diethoxypropyl)benzene
CID 64820
Cyclamen aldehyde diethyl acetal
CID 23534
(3,3-Dimethoxy-2,2-dimethylpropyl)benzene
CID 175123
1-(2,2-Diethoxyethyl)-4-fluorobenzene
CID 74453
1-(2,2-Dimethoxyethyl)-3-methylbenzene
CID 14817332
1-(2,2-Diethoxyethyl)-3-fluorobenzene
CID 21866018
(2,2-Diethoxy-1-methylethyl)benzene
CID 85826

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-diethoxy-1,1-difluorobutyl)-3-(trifluoromethyl)benzene?
The IUPAC name of 1-(4,4-diethoxy-1,1-difluorobutyl)-3-(trifluoromethyl)benzene (CID 134960944) is 1-(4,4-diethoxy-1,1-difluorobutyl)-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(4,4-diethoxy-1,1-difluorobutyl)-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-(4,4-diethoxy-1,1-difluorobutyl)-3-(trifluoromethyl)benzene is CCOC(CCC(F)(F)c1cccc(C(F)(F)F)c1)OCC.
What is the InChIKey of 1-(4,4-diethoxy-1,1-difluorobutyl)-3-(trifluoromethyl)benzene?
The InChIKey is XPXHNOBQQHNTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F5O2/c1-3-21-13(22-4-2)8-9-14(16,17)11-6-5-7-12(10-11)15(18,19)20/h5-7,10,13H,3-4,8-9H2,1-2H3.
What are the key properties of 1-(4,4-diethoxy-1,1-difluorobutyl)-3-(trifluoromethyl)benzene?
1-(4,4-diethoxy-1,1-difluorobutyl)-3-(trifluoromethyl)benzene has a molecular weight of 326.31 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-diethoxy-1,1-difluorobutyl)-3-(trifluoromethyl)benzene is sourced from PubChem (CID 134960944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).