1-[7-(2-ethoxypropan-2-yl)pentadecyl]-3,5-difluorobenzene

C26H44F2O — CID 150994568

IUPAC1-[7-(2-ethoxypropan-2-yl)pentadecyl]-3,5-difluorobenzene
SMILESCCCCCCCCC(CCCCCCc1cc(F)cc(F)c1)C(C)(C)OCC
InChIInChI=1S/C26H44F2O/c1-5-7-8-9-10-14-17-23(26(3,4)29-6-2)18-15-12-11-13-16-22-19-24(27)21-25(28)20-22/h19-21,23H,5-18H2,1-4H3
InChIKeyLSUYGACXICMIIN-UHFFFAOYSA-N
MW410.63 g/mol
LogP8.64
Rot. Bonds17

About 1-[7-(2-ethoxypropan-2-yl)pentadecyl]-3,5-difluorobenzene

1-[7-(2-ethoxypropan-2-yl)pentadecyl]-3,5-difluorobenzene (PubChem CID 150994568) has the molecular formula C26H44F2O and a molecular weight of 410.63 g/mol. Its IUPAC name is 1-[7-(2-ethoxypropan-2-yl)pentadecyl]-3,5-difluorobenzene.

Molecular Properties

Compound Name1-[7-(2-ethoxypropan-2-yl)pentadecyl]-3,5-difluorobenzene
PubChem CID150994568
Molecular FormulaC26H44F2O
Molecular Weight410.63 g/mol
Exact Mass410.34
IUPAC Name1-[7-(2-ethoxypropan-2-yl)pentadecyl]-3,5-difluorobenzene
SMILESCCCCCCCCC(CCCCCCc1cc(F)cc(F)c1)C(C)(C)OCC
InChIInChI=1S/C26H44F2O/c1-5-7-8-9-10-14-17-23(26(3,4)29-6-2)18-15-12-11-13-16-22-19-24(27)21-25(28)20-22/h19-21,23H,5-18H2,1-4H3
InChIKeyLSUYGACXICMIIN-UHFFFAOYSA-N
XLogP8.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.63
LogP ≤ 58.64
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

1,3-difluoro-5-[4-(2-methoxypropan-2-yl)dodecyl]benzene
CID 152738135
1-[6-(2-ethoxypropan-2-yl)tetradecyl]-3,5-bis(trifluoromethyl)benzene
CID 151548210
4-[4-(2-ethoxypropan-2-yl)dodecyl]-1,2-difluorobenzene
CID 150155603
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-fluoro-3-[7-(triethoxymethyl)pentadecyl]benzene
CID 172751050
1-[6-(diethoxymethoxy)pentadecyl]-3,5-difluorobenzene
CID 150484327
1,2,3-trifluoro-5-[3-(2-methoxypropan-2-yl)undecyl]benzene
CID 151889153
1-fluoro-3-[3-(2-methoxypropan-2-yl)undecyl]benzene
CID 150178720
2-[3-(3,4-difluorophenyl)propyl]-1,1-diethoxydecan-1-ol
CID 152503932
1-[6-(1,1-dimethoxyethyl)tetradecyl]-4-fluorobenzene
CID 150917008
1,2,3-trifluoro-5-[6-(trimethoxymethyl)tetradecyl]benzene
CID 151729721

Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-ethoxypropan-2-yl)pentadecyl]-3,5-difluorobenzene?
The IUPAC name of 1-[7-(2-ethoxypropan-2-yl)pentadecyl]-3,5-difluorobenzene (CID 150994568) is 1-[7-(2-ethoxypropan-2-yl)pentadecyl]-3,5-difluorobenzene.
What is the SMILES notation for 1-[7-(2-ethoxypropan-2-yl)pentadecyl]-3,5-difluorobenzene?
The canonical SMILES for 1-[7-(2-ethoxypropan-2-yl)pentadecyl]-3,5-difluorobenzene is CCCCCCCCC(CCCCCCc1cc(F)cc(F)c1)C(C)(C)OCC.
What is the InChIKey of 1-[7-(2-ethoxypropan-2-yl)pentadecyl]-3,5-difluorobenzene?
The InChIKey is LSUYGACXICMIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44F2O/c1-5-7-8-9-10-14-17-23(26(3,4)29-6-2)18-15-12-11-13-16-22-19-24(27)21-25(28)20-22/h19-21,23H,5-18H2,1-4H3.
What are the key properties of 1-[7-(2-ethoxypropan-2-yl)pentadecyl]-3,5-difluorobenzene?
1-[7-(2-ethoxypropan-2-yl)pentadecyl]-3,5-difluorobenzene has a molecular weight of 410.63 g/mol, XLogP of 8.64, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2-ethoxypropan-2-yl)pentadecyl]-3,5-difluorobenzene is sourced from PubChem (CID 150994568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).