2-[4-(3,3-dimethoxydodecan-4-yl)phenyl]-1,3,5-trifluorobenzene

C26H35F3O2 — CID 151504192

IUPAC2-[4-(3,3-dimethoxydodecan-4-yl)phenyl]-1,3,5-trifluorobenzene
SMILESCCCCCCCCC(c1ccc(-c2c(F)cc(F)cc2F)cc1)C(CC)(OC)OC
InChIInChI=1S/C26H35F3O2/c1-5-7-8-9-10-11-12-22(26(6-2,30-3)31-4)19-13-15-20(16-14-19)25-23(28)17-21(27)18-24(25)29/h13-18,22H,5-12H2,1-4H3
InChIKeyPRBMUYLIQPFAAL-UHFFFAOYSA-N
MW436.56 g/mol
LogP8.00
Rot. Bonds13

About 2-[4-(3,3-dimethoxydodecan-4-yl)phenyl]-1,3,5-trifluorobenzene

2-[4-(3,3-dimethoxydodecan-4-yl)phenyl]-1,3,5-trifluorobenzene (PubChem CID 151504192) has the molecular formula C26H35F3O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-[4-(3,3-dimethoxydodecan-4-yl)phenyl]-1,3,5-trifluorobenzene.

Molecular Properties

Compound Name2-[4-(3,3-dimethoxydodecan-4-yl)phenyl]-1,3,5-trifluorobenzene
PubChem CID151504192
Molecular FormulaC26H35F3O2
Molecular Weight436.56 g/mol
Exact Mass436.26
IUPAC Name2-[4-(3,3-dimethoxydodecan-4-yl)phenyl]-1,3,5-trifluorobenzene
SMILESCCCCCCCCC(c1ccc(-c2c(F)cc(F)cc2F)cc1)C(CC)(OC)OC
InChIInChI=1S/C26H35F3O2/c1-5-7-8-9-10-11-12-22(26(6-2,30-3)31-4)19-13-15-20(16-14-19)25-23(28)17-21(27)18-24(25)29/h13-18,22H,5-12H2,1-4H3
InChIKeyPRBMUYLIQPFAAL-UHFFFAOYSA-N
XLogP8.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 58.00
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-(2,2-dimethoxyundecan-3-yl)phenyl]-2,3,4,5,6-pentafluorobenzene
CID 150894829
2-[4-(1,1-dimethoxypropyl)dodecyl]-1,3,5-trifluorobenzene
CID 150129703
2-[4-(2,4-difluorophenyl)phenyl]decane-1,1,1-triol
CID 172686688
5-[4-(1,1-dimethoxypropyl)dodecyl]-1,2,3-trifluorobenzene
CID 150057773
4-[6-(1,1-dimethoxypropyl)tetradecyl]-1,2-difluorobenzene
CID 150001543
1-(2,2-dimethylheptan-3-yl)-4-fluorobenzene
CID 21304853
1,3,5-trifluoro-2-[2-(2-methoxypropan-2-yl)decyl]benzene
CID 151293119
2,2-dimethoxyundecan-3-ylbenzene
CID 152553562
1-[4-(2,4,6-trifluorophenyl)phenyl]ethanamine
CID 61034165
1-(4-fluorophenyl)dodecan-1-ol
CID 65426373
1-[2-(1,1-dimethoxypropyl)decyl]-2,3,4,5-tetrafluorobenzene
CID 172834419
1-[11-(1,1-dimethoxypropyl)nonadecyl]-2,3,4,5,6-pentafluorobenzene
CID 151173394

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3-dimethoxydodecan-4-yl)phenyl]-1,3,5-trifluorobenzene?
The IUPAC name of 2-[4-(3,3-dimethoxydodecan-4-yl)phenyl]-1,3,5-trifluorobenzene (CID 151504192) is 2-[4-(3,3-dimethoxydodecan-4-yl)phenyl]-1,3,5-trifluorobenzene.
What is the SMILES notation for 2-[4-(3,3-dimethoxydodecan-4-yl)phenyl]-1,3,5-trifluorobenzene?
The canonical SMILES for 2-[4-(3,3-dimethoxydodecan-4-yl)phenyl]-1,3,5-trifluorobenzene is CCCCCCCCC(c1ccc(-c2c(F)cc(F)cc2F)cc1)C(CC)(OC)OC.
What is the InChIKey of 2-[4-(3,3-dimethoxydodecan-4-yl)phenyl]-1,3,5-trifluorobenzene?
The InChIKey is PRBMUYLIQPFAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3O2/c1-5-7-8-9-10-11-12-22(26(6-2,30-3)31-4)19-13-15-20(16-14-19)25-23(28)17-21(27)18-24(25)29/h13-18,22H,5-12H2,1-4H3.
What are the key properties of 2-[4-(3,3-dimethoxydodecan-4-yl)phenyl]-1,3,5-trifluorobenzene?
2-[4-(3,3-dimethoxydodecan-4-yl)phenyl]-1,3,5-trifluorobenzene has a molecular weight of 436.56 g/mol, XLogP of 8.00, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3-dimethoxydodecan-4-yl)phenyl]-1,3,5-trifluorobenzene is sourced from PubChem (CID 151504192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).