2-[4-(1,1-dimethoxypropyl)dodecyl]-1,3,5-trifluorobenzene

C23H37F3O2 — CID 150129703

IUPAC2-[4-(1,1-dimethoxypropyl)dodecyl]-1,3,5-trifluorobenzene
SMILESCCCCCCCCC(CCCc1c(F)cc(F)cc1F)C(CC)(OC)OC
InChIInChI=1S/C23H37F3O2/c1-5-7-8-9-10-11-13-18(23(6-2,27-3)28-4)14-12-15-20-21(25)16-19(24)17-22(20)26/h16-18H,5-15H2,1-4H3
InChIKeyFAZCMLJNLTYYCD-UHFFFAOYSA-N
MW402.54 g/mol
LogP7.19
Rot. Bonds15

About 2-[4-(1,1-dimethoxypropyl)dodecyl]-1,3,5-trifluorobenzene

2-[4-(1,1-dimethoxypropyl)dodecyl]-1,3,5-trifluorobenzene (PubChem CID 150129703) has the molecular formula C23H37F3O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-[4-(1,1-dimethoxypropyl)dodecyl]-1,3,5-trifluorobenzene.

Molecular Properties

Compound Name2-[4-(1,1-dimethoxypropyl)dodecyl]-1,3,5-trifluorobenzene
PubChem CID150129703
Molecular FormulaC23H37F3O2
Molecular Weight402.54 g/mol
Exact Mass402.27
IUPAC Name2-[4-(1,1-dimethoxypropyl)dodecyl]-1,3,5-trifluorobenzene
SMILESCCCCCCCCC(CCCc1c(F)cc(F)cc1F)C(CC)(OC)OC
InChIInChI=1S/C23H37F3O2/c1-5-7-8-9-10-11-13-18(23(6-2,27-3)28-4)14-12-15-20-21(25)16-19(24)17-22(20)26/h16-18H,5-15H2,1-4H3
InChIKeyFAZCMLJNLTYYCD-UHFFFAOYSA-N
XLogP7.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 57.19
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-[11-(1,1-dimethoxypropyl)nonadecyl]-2,3,4,5,6-pentafluorobenzene
CID 151173394
5-[4-(1,1-dimethoxypropyl)dodecyl]-1,2,3-trifluorobenzene
CID 150057773
1,3,5-trifluoro-2-heptylbenzene
CID 59545279
4-[6-(1,1-dimethoxypropyl)tetradecyl]-1,2-difluorobenzene
CID 150001543
1,3,5-trifluoro-2-[2-(2-methoxypropan-2-yl)decyl]benzene
CID 151293119
1-(2,4,6-trifluorophenyl)tetradecan-5-yloxymethanediol
CID 150487734
1-[4-(1,1-dimethoxypropyl)dodecyl]-4-(trifluoromethyl)benzene
CID 152548606
1-[2-(1,1-dimethoxypropyl)decyl]-2,3,4,5-tetrafluorobenzene
CID 172834419
2-[4-(3,3-dimethoxydodecan-4-yl)phenyl]-1,3,5-trifluorobenzene
CID 151504192
1,3-difluoro-5-[4-(2-methoxypropan-2-yl)dodecyl]benzene
CID 152738135
1-fluoro-4-[3-(trimethoxymethyl)undecyl]benzene
CID 150959442
1,2,3-trifluoro-5-[6-(trimethoxymethyl)tetradecyl]benzene
CID 151729721

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-dimethoxypropyl)dodecyl]-1,3,5-trifluorobenzene?
The IUPAC name of 2-[4-(1,1-dimethoxypropyl)dodecyl]-1,3,5-trifluorobenzene (CID 150129703) is 2-[4-(1,1-dimethoxypropyl)dodecyl]-1,3,5-trifluorobenzene.
What is the SMILES notation for 2-[4-(1,1-dimethoxypropyl)dodecyl]-1,3,5-trifluorobenzene?
The canonical SMILES for 2-[4-(1,1-dimethoxypropyl)dodecyl]-1,3,5-trifluorobenzene is CCCCCCCCC(CCCc1c(F)cc(F)cc1F)C(CC)(OC)OC.
What is the InChIKey of 2-[4-(1,1-dimethoxypropyl)dodecyl]-1,3,5-trifluorobenzene?
The InChIKey is FAZCMLJNLTYYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37F3O2/c1-5-7-8-9-10-11-13-18(23(6-2,27-3)28-4)14-12-15-20-21(25)16-19(24)17-22(20)26/h16-18H,5-15H2,1-4H3.
What are the key properties of 2-[4-(1,1-dimethoxypropyl)dodecyl]-1,3,5-trifluorobenzene?
2-[4-(1,1-dimethoxypropyl)dodecyl]-1,3,5-trifluorobenzene has a molecular weight of 402.54 g/mol, XLogP of 7.19, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-dimethoxypropyl)dodecyl]-1,3,5-trifluorobenzene is sourced from PubChem (CID 150129703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).