1-(6,6,6-triethoxy-5-methylhexyl)-4-(trifluoromethyl)benzene

C20H31F3O3 — CID 150939705

IUPAC1-(6,6,6-triethoxy-5-methylhexyl)-4-(trifluoromethyl)benzene
SMILESCCOC(OCC)(OCC)C(C)CCCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H31F3O3/c1-5-24-20(25-6-2,26-7-3)16(4)10-8-9-11-17-12-14-18(15-13-17)19(21,22)23/h12-16H,5-11H2,1-4H3
InChIKeyLHUAPQHYENUZJQ-UHFFFAOYSA-N
MW376.46 g/mol
LogP5.82
Rot. Bonds12

About 1-(6,6,6-triethoxy-5-methylhexyl)-4-(trifluoromethyl)benzene

1-(6,6,6-triethoxy-5-methylhexyl)-4-(trifluoromethyl)benzene (PubChem CID 150939705) has the molecular formula C20H31F3O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-(6,6,6-triethoxy-5-methylhexyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(6,6,6-triethoxy-5-methylhexyl)-4-(trifluoromethyl)benzene
PubChem CID150939705
Molecular FormulaC20H31F3O3
Molecular Weight376.46 g/mol
Exact Mass376.22
IUPAC Name1-(6,6,6-triethoxy-5-methylhexyl)-4-(trifluoromethyl)benzene
SMILESCCOC(OCC)(OCC)C(C)CCCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H31F3O3/c1-5-24-20(25-6-2,26-7-3)16(4)10-8-9-11-17-12-14-18(15-13-17)19(21,22)23/h12-16H,5-11H2,1-4H3
InChIKeyLHUAPQHYENUZJQ-UHFFFAOYSA-N
XLogP5.82
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.46
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-diethoxyethyl)dodecyl]-4-(trifluoromethyl)benzene
CID 150416449
1,2,3-trifluoro-5-(8,8,8-triethoxy-7-methyloctyl)benzene
CID 150840660
1-(trifluoromethyl)-4-[3-[tri(propan-2-yloxy)methyl]undecyl]benzene
CID 150856702
1-tetradecyl-4-(trifluoromethyl)benzene
CID 15527477
1-[4-(1,1-dimethoxypropyl)dodecyl]-4-(trifluoromethyl)benzene
CID 152548606
2-methyl-3-propan-2-yl-4-[6-[4-(trifluoromethyl)phenyl]hexyl]dodecan-3-ol
CID 151150657
ethyl 6-[4-(trifluoromethyl)phenyl]hexanoate
CID 11737774
1,1,1-triethoxy-10,10,10-trifluoro-2-methyldecane
CID 150443837
2-methyl-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 81007800
diethoxy-methyl-[6-[4-(trifluoromethyl)phenyl]hexyl]silane
CID 90172096
1-(trifluoromethyl)-4-(4-undecylphenyl)benzene
CID 19095048
benzene;1,1,1-triethoxy-2-methyldecane
CID 159401472

Frequently Asked Questions

What is the IUPAC name of 1-(6,6,6-triethoxy-5-methylhexyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(6,6,6-triethoxy-5-methylhexyl)-4-(trifluoromethyl)benzene (CID 150939705) is 1-(6,6,6-triethoxy-5-methylhexyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(6,6,6-triethoxy-5-methylhexyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(6,6,6-triethoxy-5-methylhexyl)-4-(trifluoromethyl)benzene is CCOC(OCC)(OCC)C(C)CCCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(6,6,6-triethoxy-5-methylhexyl)-4-(trifluoromethyl)benzene?
The InChIKey is LHUAPQHYENUZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3O3/c1-5-24-20(25-6-2,26-7-3)16(4)10-8-9-11-17-12-14-18(15-13-17)19(21,22)23/h12-16H,5-11H2,1-4H3.
What are the key properties of 1-(6,6,6-triethoxy-5-methylhexyl)-4-(trifluoromethyl)benzene?
1-(6,6,6-triethoxy-5-methylhexyl)-4-(trifluoromethyl)benzene has a molecular weight of 376.46 g/mol, XLogP of 5.82, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6,6-triethoxy-5-methylhexyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 150939705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).