4-[4-(2-ethoxypropan-2-yl)dodecyl]-1,2-difluorobenzene

C23H38F2O — CID 150155603

IUPAC4-[4-(2-ethoxypropan-2-yl)dodecyl]-1,2-difluorobenzene
SMILESCCCCCCCCC(CCCc1ccc(F)c(F)c1)C(C)(C)OCC
InChIInChI=1S/C23H38F2O/c1-5-7-8-9-10-11-14-20(23(3,4)26-6-2)15-12-13-19-16-17-21(24)22(25)18-19/h16-18,20H,5-15H2,1-4H3
InChIKeyFGDXANHIJQQXJO-UHFFFAOYSA-N
MW368.55 g/mol
LogP7.47
Rot. Bonds14

About 4-[4-(2-ethoxypropan-2-yl)dodecyl]-1,2-difluorobenzene

4-[4-(2-ethoxypropan-2-yl)dodecyl]-1,2-difluorobenzene (PubChem CID 150155603) has the molecular formula C23H38F2O and a molecular weight of 368.55 g/mol. Its IUPAC name is 4-[4-(2-ethoxypropan-2-yl)dodecyl]-1,2-difluorobenzene.

Molecular Properties

Compound Name4-[4-(2-ethoxypropan-2-yl)dodecyl]-1,2-difluorobenzene
PubChem CID150155603
Molecular FormulaC23H38F2O
Molecular Weight368.55 g/mol
Exact Mass368.29
IUPAC Name4-[4-(2-ethoxypropan-2-yl)dodecyl]-1,2-difluorobenzene
SMILESCCCCCCCCC(CCCc1ccc(F)c(F)c1)C(C)(C)OCC
InChIInChI=1S/C23H38F2O/c1-5-7-8-9-10-11-14-20(23(3,4)26-6-2)15-12-13-19-16-17-21(24)22(25)18-19/h16-18,20H,5-15H2,1-4H3
InChIKeyFGDXANHIJQQXJO-UHFFFAOYSA-N
XLogP7.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.55
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3,4-difluorophenyl)propyl]-1,1-diethoxydecan-1-ol
CID 152503932
1-[7-(2-ethoxypropan-2-yl)pentadecyl]-3,5-difluorobenzene
CID 150994568
4-[6-(1,1-dimethoxypropyl)tetradecyl]-1,2-difluorobenzene
CID 150001543
1-[6-(2-ethoxypropan-2-yl)tetradecyl]-3,5-bis(trifluoromethyl)benzene
CID 151548210
1-[6-(2-ethoxypropan-2-yl)tetradecyl]-2,3,4,5-tetrafluorobenzene
CID 151419404
1,2,3-trifluoro-5-[6-(triethoxymethyl)tetradecyl]benzene
CID 151762294
1,3-difluoro-5-[4-(2-methoxypropan-2-yl)dodecyl]benzene
CID 152738135
1-fluoro-3-[7-(triethoxymethyl)pentadecyl]benzene
CID 172751050
1-[4-(1,1-diethoxyethyl)dodecyl]-4-(trifluoromethyl)benzene
CID 150416449
5-[4-(1,1-dimethoxypropyl)dodecyl]-1,2,3-trifluorobenzene
CID 150057773
1,2,3-trifluoro-5-[3-(2-methoxypropan-2-yl)undecyl]benzene
CID 151889153
1,1-diethoxy-2-[2-(2,4,5-trifluorophenyl)ethyl]decan-1-ol
CID 152537274

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-ethoxypropan-2-yl)dodecyl]-1,2-difluorobenzene?
The IUPAC name of 4-[4-(2-ethoxypropan-2-yl)dodecyl]-1,2-difluorobenzene (CID 150155603) is 4-[4-(2-ethoxypropan-2-yl)dodecyl]-1,2-difluorobenzene.
What is the SMILES notation for 4-[4-(2-ethoxypropan-2-yl)dodecyl]-1,2-difluorobenzene?
The canonical SMILES for 4-[4-(2-ethoxypropan-2-yl)dodecyl]-1,2-difluorobenzene is CCCCCCCCC(CCCc1ccc(F)c(F)c1)C(C)(C)OCC.
What is the InChIKey of 4-[4-(2-ethoxypropan-2-yl)dodecyl]-1,2-difluorobenzene?
The InChIKey is FGDXANHIJQQXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38F2O/c1-5-7-8-9-10-11-14-20(23(3,4)26-6-2)15-12-13-19-16-17-21(24)22(25)18-19/h16-18,20H,5-15H2,1-4H3.
What are the key properties of 4-[4-(2-ethoxypropan-2-yl)dodecyl]-1,2-difluorobenzene?
4-[4-(2-ethoxypropan-2-yl)dodecyl]-1,2-difluorobenzene has a molecular weight of 368.55 g/mol, XLogP of 7.47, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-ethoxypropan-2-yl)dodecyl]-1,2-difluorobenzene is sourced from PubChem (CID 150155603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).