1-(4,4-diethoxybutyl)-3,5-bis(trifluoromethyl)benzene

C16H20F6O2 — CID 135061838

IUPAC1-(4,4-diethoxybutyl)-3,5-bis(trifluoromethyl)benzene
SMILESCCOC(CCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OCC
InChIInChI=1S/C16H20F6O2/c1-3-23-14(24-4-2)7-5-6-11-8-12(15(17,18)19)10-13(9-11)16(20,21)22/h8-10,14H,3-7H2,1-2H3
InChIKeyAPAOPSDUZIXFMX-UHFFFAOYSA-N
MW358.32 g/mol
LogP5.45
Rot. Bonds8

About 1-(4,4-diethoxybutyl)-3,5-bis(trifluoromethyl)benzene

1-(4,4-diethoxybutyl)-3,5-bis(trifluoromethyl)benzene (PubChem CID 135061838) has the molecular formula C16H20F6O2 and a molecular weight of 358.32 g/mol. Its IUPAC name is 1-(4,4-diethoxybutyl)-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(4,4-diethoxybutyl)-3,5-bis(trifluoromethyl)benzene
PubChem CID135061838
Molecular FormulaC16H20F6O2
Molecular Weight358.32 g/mol
Exact Mass358.14
IUPAC Name1-(4,4-diethoxybutyl)-3,5-bis(trifluoromethyl)benzene
SMILESCCOC(CCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OCC
InChIInChI=1S/C16H20F6O2/c1-3-23-14(24-4-2)7-5-6-11-8-12(15(17,18)19)10-13(9-11)16(20,21)22/h8-10,14H,3-7H2,1-2H3
InChIKeyAPAOPSDUZIXFMX-UHFFFAOYSA-N
XLogP5.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.32
LogP ≤ 55.45
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

(3,3-Diethoxypropyl)benzene
CID 64820
Cyclamen aldehyde diethyl acetal
CID 23534
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-Bis(2,2,2-trifluoroethoxy)ethylbenzene
CID 53777002
2-Phenyl-1-cyclopropanecarboxaldehyde diethyl acetal
CID 5123729
5-Butoxy-3-[(3,4-difluorophenyl)methyl]-2,2-dimethyloxolane
CID 102508598
1-(4,4-Diethoxy-1,1-difluorobutyl)-3-(trifluoromethyl)benzene
CID 134960944
[5-(Dimethoxymethyl)-4-fluorocyclohex-3-en-1-yl]benzene
CID 134996286
2-(3,5-Bis(trifluoromethyl)benzyl)allyl tert-butyl carbonate
CID 145453104
3,3-Bis(2,2,2-trifluoroethoxy)propylbenzene
CID 162401751

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-diethoxybutyl)-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-(4,4-diethoxybutyl)-3,5-bis(trifluoromethyl)benzene (CID 135061838) is 1-(4,4-diethoxybutyl)-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-(4,4-diethoxybutyl)-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-(4,4-diethoxybutyl)-3,5-bis(trifluoromethyl)benzene is CCOC(CCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OCC.
What is the InChIKey of 1-(4,4-diethoxybutyl)-3,5-bis(trifluoromethyl)benzene?
The InChIKey is APAOPSDUZIXFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F6O2/c1-3-23-14(24-4-2)7-5-6-11-8-12(15(17,18)19)10-13(9-11)16(20,21)22/h8-10,14H,3-7H2,1-2H3.
What are the key properties of 1-(4,4-diethoxybutyl)-3,5-bis(trifluoromethyl)benzene?
1-(4,4-diethoxybutyl)-3,5-bis(trifluoromethyl)benzene has a molecular weight of 358.32 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-diethoxybutyl)-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 135061838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).