1-[3-[di(propan-2-yloxy)methoxy]dodecyl]-2,4-difluorobenzene

C25H42F2O3 — CID 151687502

IUPAC1-[3-[di(propan-2-yloxy)methoxy]dodecyl]-2,4-difluorobenzene
SMILESCCCCCCCCCC(CCc1ccc(F)cc1F)OC(OC(C)C)OC(C)C
InChIInChI=1S/C25H42F2O3/c1-6-7-8-9-10-11-12-13-23(30-25(28-19(2)3)29-20(4)5)17-15-21-14-16-22(26)18-24(21)27/h14,16,18-20,23,25H,6-13,15,17H2,1-5H3
InChIKeyRBVWPZOXVZREAB-UHFFFAOYSA-N
MW428.60 g/mol
LogP7.56
Rot. Bonds17

About 1-[3-[di(propan-2-yloxy)methoxy]dodecyl]-2,4-difluorobenzene

1-[3-[di(propan-2-yloxy)methoxy]dodecyl]-2,4-difluorobenzene (PubChem CID 151687502) has the molecular formula C25H42F2O3 and a molecular weight of 428.60 g/mol. Its IUPAC name is 1-[3-[di(propan-2-yloxy)methoxy]dodecyl]-2,4-difluorobenzene.

Molecular Properties

Compound Name1-[3-[di(propan-2-yloxy)methoxy]dodecyl]-2,4-difluorobenzene
PubChem CID151687502
Molecular FormulaC25H42F2O3
Molecular Weight428.60 g/mol
Exact Mass428.31
IUPAC Name1-[3-[di(propan-2-yloxy)methoxy]dodecyl]-2,4-difluorobenzene
SMILESCCCCCCCCCC(CCc1ccc(F)cc1F)OC(OC(C)C)OC(C)C
InChIInChI=1S/C25H42F2O3/c1-6-7-8-9-10-11-12-13-23(30-25(28-19(2)3)29-20(4)5)17-15-21-14-16-22(26)18-24(21)27/h14,16,18-20,23,25H,6-13,15,17H2,1-5H3
InChIKeyRBVWPZOXVZREAB-UHFFFAOYSA-N
XLogP7.56
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.60
LogP ≤ 57.56
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-[5-[di(propan-2-yloxy)methoxy]tetradecyl]-3-fluorobenzene
CID 151769004
1-[2-[di(propan-2-yloxy)methoxy]undecyl]-3-fluorobenzene
CID 159016997
2,4-difluoro-1-pentylbenzene
CID 20770613
1-(2,4-difluorophenyl)-N-methylundecan-2-amine
CID 64560625
1-(2,4-difluorophenyl)decan-2-ol
CID 64559073
1-(2,4-difluorophenyl)nonan-2-ol
CID 63902016
dodecan-5-yl 2,4-difluorobenzoate
CID 91717410
tetradecan-5-yl 2,4-difluorobenzoate
CID 91717500
1-(2,4,6-trifluorophenyl)tetradecan-5-yloxymethanediol
CID 150487734
tridecan-3-yl 2,4-difluorobenzoate
CID 91717391
pentadecan-3-yl 2,4-difluorobenzoate
CID 91717375
tetradecan-3-yl 2,4-difluorobenzoate
CID 91717394

Frequently Asked Questions

What is the IUPAC name of 1-[3-[di(propan-2-yloxy)methoxy]dodecyl]-2,4-difluorobenzene?
The IUPAC name of 1-[3-[di(propan-2-yloxy)methoxy]dodecyl]-2,4-difluorobenzene (CID 151687502) is 1-[3-[di(propan-2-yloxy)methoxy]dodecyl]-2,4-difluorobenzene.
What is the SMILES notation for 1-[3-[di(propan-2-yloxy)methoxy]dodecyl]-2,4-difluorobenzene?
The canonical SMILES for 1-[3-[di(propan-2-yloxy)methoxy]dodecyl]-2,4-difluorobenzene is CCCCCCCCCC(CCc1ccc(F)cc1F)OC(OC(C)C)OC(C)C.
What is the InChIKey of 1-[3-[di(propan-2-yloxy)methoxy]dodecyl]-2,4-difluorobenzene?
The InChIKey is RBVWPZOXVZREAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42F2O3/c1-6-7-8-9-10-11-12-13-23(30-25(28-19(2)3)29-20(4)5)17-15-21-14-16-22(26)18-24(21)27/h14,16,18-20,23,25H,6-13,15,17H2,1-5H3.
What are the key properties of 1-[3-[di(propan-2-yloxy)methoxy]dodecyl]-2,4-difluorobenzene?
1-[3-[di(propan-2-yloxy)methoxy]dodecyl]-2,4-difluorobenzene has a molecular weight of 428.60 g/mol, XLogP of 7.56, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[di(propan-2-yloxy)methoxy]dodecyl]-2,4-difluorobenzene is sourced from PubChem (CID 151687502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).