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

C24H39F3O2 — CID 152548606

IUPAC1-[4-(1,1-dimethoxypropyl)dodecyl]-4-(trifluoromethyl)benzene
SMILESCCCCCCCCC(CCCc1ccc(C(F)(F)F)cc1)C(CC)(OC)OC
InChIInChI=1S/C24H39F3O2/c1-5-7-8-9-10-11-14-21(23(6-2,28-3)29-4)15-12-13-20-16-18-22(19-17-20)24(25,26)27/h16-19,21H,5-15H2,1-4H3
InChIKeyYMZUMDUQLCGRGP-UHFFFAOYSA-N
MW416.57 g/mol
LogP7.79
Rot. Bonds15

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

1-[4-(1,1-dimethoxypropyl)dodecyl]-4-(trifluoromethyl)benzene (PubChem CID 152548606) has the molecular formula C24H39F3O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 1-[4-(1,1-dimethoxypropyl)dodecyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[4-(1,1-dimethoxypropyl)dodecyl]-4-(trifluoromethyl)benzene
PubChem CID152548606
Molecular FormulaC24H39F3O2
Molecular Weight416.57 g/mol
Exact Mass416.29
IUPAC Name1-[4-(1,1-dimethoxypropyl)dodecyl]-4-(trifluoromethyl)benzene
SMILESCCCCCCCCC(CCCc1ccc(C(F)(F)F)cc1)C(CC)(OC)OC
InChIInChI=1S/C24H39F3O2/c1-5-7-8-9-10-11-14-21(23(6-2,28-3)29-4)15-12-13-20-16-18-22(19-17-20)24(25,26)27/h16-19,21H,5-15H2,1-4H3
InChIKeyYMZUMDUQLCGRGP-UHFFFAOYSA-N
XLogP7.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 57.79
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-tetradecyl-4-(trifluoromethyl)benzene
CID 15527477
1-[4-(1,1-diethoxyethyl)dodecyl]-4-(trifluoromethyl)benzene
CID 150416449
5-[4-(1,1-dimethoxypropyl)dodecyl]-1,2,3-trifluorobenzene
CID 150057773
2-methyl-3-propan-2-yl-4-[6-[4-(trifluoromethyl)phenyl]hexyl]dodecan-3-ol
CID 151150657
4-[6-(1,1-dimethoxypropyl)tetradecyl]-1,2-difluorobenzene
CID 150001543
1-(trifluoromethyl)-4-(4-undecylphenyl)benzene
CID 19095048
1-(trifluoromethyl)-4-[3-[tri(propan-2-yloxy)methyl]undecyl]benzene
CID 150856702
1-hexyl-4-(trimethoxymethyl)benzene
CID 15918565
2-[4-(1,1-dimethoxypropyl)dodecyl]-1,3,5-trifluorobenzene
CID 150129703
1-[11-(1,1-dimethoxypropyl)nonadecyl]-2,3,4,5,6-pentafluorobenzene
CID 151173394
1-[6-(1,1-dimethoxyethyl)tetradecyl]-4-fluorobenzene
CID 150917008
1-(3-pentoxypropyl)-4-(trifluoromethyl)benzene
CID 91401204

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-dimethoxypropyl)dodecyl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[4-(1,1-dimethoxypropyl)dodecyl]-4-(trifluoromethyl)benzene (CID 152548606) is 1-[4-(1,1-dimethoxypropyl)dodecyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[4-(1,1-dimethoxypropyl)dodecyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[4-(1,1-dimethoxypropyl)dodecyl]-4-(trifluoromethyl)benzene is CCCCCCCCC(CCCc1ccc(C(F)(F)F)cc1)C(CC)(OC)OC.
What is the InChIKey of 1-[4-(1,1-dimethoxypropyl)dodecyl]-4-(trifluoromethyl)benzene?
The InChIKey is YMZUMDUQLCGRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39F3O2/c1-5-7-8-9-10-11-14-21(23(6-2,28-3)29-4)15-12-13-20-16-18-22(19-17-20)24(25,26)27/h16-19,21H,5-15H2,1-4H3.
What are the key properties of 1-[4-(1,1-dimethoxypropyl)dodecyl]-4-(trifluoromethyl)benzene?
1-[4-(1,1-dimethoxypropyl)dodecyl]-4-(trifluoromethyl)benzene has a molecular weight of 416.57 g/mol, XLogP of 7.79, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-dimethoxypropyl)dodecyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 152548606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).