1-[4-(1,1-diethoxyethyl)dodecyl]-4-(trifluoromethyl)benzene

C25H41F3O2 — CID 150416449

IUPAC1-[4-(1,1-diethoxyethyl)dodecyl]-4-(trifluoromethyl)benzene
SMILESCCCCCCCCC(CCCc1ccc(C(F)(F)F)cc1)C(C)(OCC)OCC
InChIInChI=1S/C25H41F3O2/c1-5-8-9-10-11-12-15-22(24(4,29-6-2)30-7-3)16-13-14-21-17-19-23(20-18-21)25(26,27)28/h17-20,22H,5-16H2,1-4H3
InChIKeyHGWRFHMLADLIMR-UHFFFAOYSA-N
MW430.60 g/mol
LogP8.18
Rot. Bonds16

About 1-[4-(1,1-diethoxyethyl)dodecyl]-4-(trifluoromethyl)benzene

1-[4-(1,1-diethoxyethyl)dodecyl]-4-(trifluoromethyl)benzene (PubChem CID 150416449) has the molecular formula C25H41F3O2 and a molecular weight of 430.60 g/mol. Its IUPAC name is 1-[4-(1,1-diethoxyethyl)dodecyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[4-(1,1-diethoxyethyl)dodecyl]-4-(trifluoromethyl)benzene
PubChem CID150416449
Molecular FormulaC25H41F3O2
Molecular Weight430.60 g/mol
Exact Mass430.31
IUPAC Name1-[4-(1,1-diethoxyethyl)dodecyl]-4-(trifluoromethyl)benzene
SMILESCCCCCCCCC(CCCc1ccc(C(F)(F)F)cc1)C(C)(OCC)OCC
InChIInChI=1S/C25H41F3O2/c1-5-8-9-10-11-12-15-22(24(4,29-6-2)30-7-3)16-13-14-21-17-19-23(20-18-21)25(26,27)28/h17-20,22H,5-16H2,1-4H3
InChIKeyHGWRFHMLADLIMR-UHFFFAOYSA-N
XLogP8.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.60
LogP ≤ 58.18
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'}

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Related Compounds

1-[4-(1,1-dimethoxypropyl)dodecyl]-4-(trifluoromethyl)benzene
CID 152548606
1-tetradecyl-4-(trifluoromethyl)benzene
CID 15527477
1-(trifluoromethyl)-4-[3-[tri(propan-2-yloxy)methyl]undecyl]benzene
CID 150856702
2-methyl-3-propan-2-yl-4-[6-[4-(trifluoromethyl)phenyl]hexyl]dodecan-3-ol
CID 151150657
1-(6,6,6-triethoxy-5-methylhexyl)-4-(trifluoromethyl)benzene
CID 150939705
1-(trifluoromethyl)-4-(4-undecylphenyl)benzene
CID 19095048
1-[6-(2-ethoxypropan-2-yl)tetradecyl]-3,5-bis(trifluoromethyl)benzene
CID 151548210
1-[6-(1,1-dimethoxyethyl)tetradecyl]-4-fluorobenzene
CID 150917008
1-[6-(1,1-diethoxyethyl)tetradecyl]-2,3,4,5,6-pentafluorobenzene
CID 151908395
4-[4-(2-ethoxypropan-2-yl)dodecyl]-1,2-difluorobenzene
CID 150155603
1-(3-pentoxypropyl)-4-(trifluoromethyl)benzene
CID 91401204
1-tert-butyl-4-undecylbenzene
CID 162402478

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-diethoxyethyl)dodecyl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[4-(1,1-diethoxyethyl)dodecyl]-4-(trifluoromethyl)benzene (CID 150416449) is 1-[4-(1,1-diethoxyethyl)dodecyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[4-(1,1-diethoxyethyl)dodecyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[4-(1,1-diethoxyethyl)dodecyl]-4-(trifluoromethyl)benzene is CCCCCCCCC(CCCc1ccc(C(F)(F)F)cc1)C(C)(OCC)OCC.
What is the InChIKey of 1-[4-(1,1-diethoxyethyl)dodecyl]-4-(trifluoromethyl)benzene?
The InChIKey is HGWRFHMLADLIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41F3O2/c1-5-8-9-10-11-12-15-22(24(4,29-6-2)30-7-3)16-13-14-21-17-19-23(20-18-21)25(26,27)28/h17-20,22H,5-16H2,1-4H3.
What are the key properties of 1-[4-(1,1-diethoxyethyl)dodecyl]-4-(trifluoromethyl)benzene?
1-[4-(1,1-diethoxyethyl)dodecyl]-4-(trifluoromethyl)benzene has a molecular weight of 430.60 g/mol, XLogP of 8.18, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-diethoxyethyl)dodecyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 150416449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).