2-[3-(3,4-difluorophenyl)propyl]-1,1-diethoxydecan-1-ol

C23H38F2O3 — CID 152503932

IUPAC2-[3-(3,4-difluorophenyl)propyl]-1,1-diethoxydecan-1-ol
SMILESCCCCCCCCC(CCCc1ccc(F)c(F)c1)C(O)(OCC)OCC
InChIInChI=1S/C23H38F2O3/c1-4-7-8-9-10-11-14-20(23(26,27-5-2)28-6-3)15-12-13-19-16-17-21(24)22(25)18-19/h16-18,20,26H,4-15H2,1-3H3
InChIKeyYEBBQKUJVNNVJY-UHFFFAOYSA-N
MW400.55 g/mol
LogP6.37
Rot. Bonds16

About 2-[3-(3,4-difluorophenyl)propyl]-1,1-diethoxydecan-1-ol

2-[3-(3,4-difluorophenyl)propyl]-1,1-diethoxydecan-1-ol (PubChem CID 152503932) has the molecular formula C23H38F2O3 and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-[3-(3,4-difluorophenyl)propyl]-1,1-diethoxydecan-1-ol.

Molecular Properties

Compound Name2-[3-(3,4-difluorophenyl)propyl]-1,1-diethoxydecan-1-ol
PubChem CID152503932
Molecular FormulaC23H38F2O3
Molecular Weight400.55 g/mol
Exact Mass400.28
IUPAC Name2-[3-(3,4-difluorophenyl)propyl]-1,1-diethoxydecan-1-ol
SMILESCCCCCCCCC(CCCc1ccc(F)c(F)c1)C(O)(OCC)OCC
InChIInChI=1S/C23H38F2O3/c1-4-7-8-9-10-11-14-20(23(26,27-5-2)28-6-3)15-12-13-19-16-17-21(24)22(25)18-19/h16-18,20,26H,4-15H2,1-3H3
InChIKeyYEBBQKUJVNNVJY-UHFFFAOYSA-N
XLogP6.37
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.55
LogP ≤ 56.37
H-Bond Donors ≤ 51
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

4-[4-(2-ethoxypropan-2-yl)dodecyl]-1,2-difluorobenzene
CID 150155603
1,1-diethoxy-2-[2-(2,4,5-trifluorophenyl)ethyl]decan-1-ol
CID 152537274
4-[6-(1,1-dimethoxypropyl)tetradecyl]-1,2-difluorobenzene
CID 150001543
1,1-diethoxy-2-[7-(2,3,4,5,6-pentafluorophenyl)heptyl]decan-1-ol
CID 151896804
1,1-diethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol
CID 150317505
1,2,3-trifluoro-5-[6-(triethoxymethyl)tetradecyl]benzene
CID 151762294
1-[7-(2-ethoxypropan-2-yl)pentadecyl]-3,5-difluorobenzene
CID 150994568
1-fluoro-3-[7-(triethoxymethyl)pentadecyl]benzene
CID 172751050
1,1-diethoxy-2-(3-sulfanylpropyl)decan-1-ol
CID 150178419
5-[4-(1,1-dimethoxypropyl)dodecyl]-1,2,3-trifluorobenzene
CID 150057773
1,1-diethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]decan-1-ol
CID 150655129
1,1-diethoxy-2-[3-(2,3,4,5,6-pentafluoroanilino)propyl]decan-1-ol
CID 150824595

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-difluorophenyl)propyl]-1,1-diethoxydecan-1-ol?
The IUPAC name of 2-[3-(3,4-difluorophenyl)propyl]-1,1-diethoxydecan-1-ol (CID 152503932) is 2-[3-(3,4-difluorophenyl)propyl]-1,1-diethoxydecan-1-ol.
What is the SMILES notation for 2-[3-(3,4-difluorophenyl)propyl]-1,1-diethoxydecan-1-ol?
The canonical SMILES for 2-[3-(3,4-difluorophenyl)propyl]-1,1-diethoxydecan-1-ol is CCCCCCCCC(CCCc1ccc(F)c(F)c1)C(O)(OCC)OCC.
What is the InChIKey of 2-[3-(3,4-difluorophenyl)propyl]-1,1-diethoxydecan-1-ol?
The InChIKey is YEBBQKUJVNNVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38F2O3/c1-4-7-8-9-10-11-14-20(23(26,27-5-2)28-6-3)15-12-13-19-16-17-21(24)22(25)18-19/h16-18,20,26H,4-15H2,1-3H3.
What are the key properties of 2-[3-(3,4-difluorophenyl)propyl]-1,1-diethoxydecan-1-ol?
2-[3-(3,4-difluorophenyl)propyl]-1,1-diethoxydecan-1-ol has a molecular weight of 400.55 g/mol, XLogP of 6.37, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-difluorophenyl)propyl]-1,1-diethoxydecan-1-ol is sourced from PubChem (CID 152503932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).