4-[6-(1,1-dimethoxypropyl)tetradecyl]-1,2-difluorobenzene

C25H42F2O2 — CID 150001543

IUPAC4-[6-(1,1-dimethoxypropyl)tetradecyl]-1,2-difluorobenzene
SMILESCCCCCCCCC(CCCCCc1ccc(F)c(F)c1)C(CC)(OC)OC
InChIInChI=1S/C25H42F2O2/c1-5-7-8-9-10-13-16-22(25(6-2,28-3)29-4)17-14-11-12-15-21-18-19-23(26)24(27)20-21/h18-20,22H,5-17H2,1-4H3
InChIKeyDBJXWHUACUZIEH-UHFFFAOYSA-N
MW412.61 g/mol
LogP7.83
Rot. Bonds17

About 4-[6-(1,1-dimethoxypropyl)tetradecyl]-1,2-difluorobenzene

4-[6-(1,1-dimethoxypropyl)tetradecyl]-1,2-difluorobenzene (PubChem CID 150001543) has the molecular formula C25H42F2O2 and a molecular weight of 412.61 g/mol. Its IUPAC name is 4-[6-(1,1-dimethoxypropyl)tetradecyl]-1,2-difluorobenzene.

Molecular Properties

Compound Name4-[6-(1,1-dimethoxypropyl)tetradecyl]-1,2-difluorobenzene
PubChem CID150001543
Molecular FormulaC25H42F2O2
Molecular Weight412.61 g/mol
Exact Mass412.32
IUPAC Name4-[6-(1,1-dimethoxypropyl)tetradecyl]-1,2-difluorobenzene
SMILESCCCCCCCCC(CCCCCc1ccc(F)c(F)c1)C(CC)(OC)OC
InChIInChI=1S/C25H42F2O2/c1-5-7-8-9-10-13-16-22(25(6-2,28-3)29-4)17-14-11-12-15-21-18-19-23(26)24(27)20-21/h18-20,22H,5-17H2,1-4H3
InChIKeyDBJXWHUACUZIEH-UHFFFAOYSA-N
XLogP7.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 57.83
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

5-[4-(1,1-dimethoxypropyl)dodecyl]-1,2,3-trifluorobenzene
CID 150057773
4-[4-(2-ethoxypropan-2-yl)dodecyl]-1,2-difluorobenzene
CID 150155603
2-[3-(3,4-difluorophenyl)propyl]-1,1-diethoxydecan-1-ol
CID 152503932
2-[4-(1,1-dimethoxypropyl)dodecyl]-1,3,5-trifluorobenzene
CID 150129703
1-[4-(1,1-dimethoxypropyl)dodecyl]-4-(trifluoromethyl)benzene
CID 152548606
1-[11-(1,1-dimethoxypropyl)nonadecyl]-2,3,4,5,6-pentafluorobenzene
CID 151173394
1,2,3-trifluoro-5-[6-(trimethoxymethyl)tetradecyl]benzene
CID 151729721
1-[6-(1,1-dimethoxyethyl)tetradecyl]-4-fluorobenzene
CID 150917008
1-[2-(1,1-dimethoxypropyl)decyl]-2,3,4,5-tetrafluorobenzene
CID 172834419
1,2,3-trifluoro-5-[3-(2-methoxypropan-2-yl)undecyl]benzene
CID 151889153
1-fluoro-4-[3-(trimethoxymethyl)undecyl]benzene
CID 150959442
1,2,3-trifluoro-5-[2-(trimethoxymethyl)decyl]benzene
CID 152686062

Frequently Asked Questions

What is the IUPAC name of 4-[6-(1,1-dimethoxypropyl)tetradecyl]-1,2-difluorobenzene?
The IUPAC name of 4-[6-(1,1-dimethoxypropyl)tetradecyl]-1,2-difluorobenzene (CID 150001543) is 4-[6-(1,1-dimethoxypropyl)tetradecyl]-1,2-difluorobenzene.
What is the SMILES notation for 4-[6-(1,1-dimethoxypropyl)tetradecyl]-1,2-difluorobenzene?
The canonical SMILES for 4-[6-(1,1-dimethoxypropyl)tetradecyl]-1,2-difluorobenzene is CCCCCCCCC(CCCCCc1ccc(F)c(F)c1)C(CC)(OC)OC.
What is the InChIKey of 4-[6-(1,1-dimethoxypropyl)tetradecyl]-1,2-difluorobenzene?
The InChIKey is DBJXWHUACUZIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42F2O2/c1-5-7-8-9-10-13-16-22(25(6-2,28-3)29-4)17-14-11-12-15-21-18-19-23(26)24(27)20-21/h18-20,22H,5-17H2,1-4H3.
What are the key properties of 4-[6-(1,1-dimethoxypropyl)tetradecyl]-1,2-difluorobenzene?
4-[6-(1,1-dimethoxypropyl)tetradecyl]-1,2-difluorobenzene has a molecular weight of 412.61 g/mol, XLogP of 7.83, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1,1-dimethoxypropyl)tetradecyl]-1,2-difluorobenzene is sourced from PubChem (CID 150001543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).