1,1-diethoxy-2-[3-(2,3,4,5,6-pentafluoroanilino)propyl]decan-1-ol

C23H36F5NO3 — CID 150824595

IUPAC1,1-diethoxy-2-[3-(2,3,4,5,6-pentafluoroanilino)propyl]decan-1-ol
SMILESCCCCCCCCC(CCCNc1c(F)c(F)c(F)c(F)c1F)C(O)(OCC)OCC
InChIInChI=1S/C23H36F5NO3/c1-4-7-8-9-10-11-13-16(23(30,31-5-2)32-6-3)14-12-15-29-22-20(27)18(25)17(24)19(26)21(22)28/h16,29-30H,4-15H2,1-3H3
InChIKeyKKQNTHXDPDGBES-UHFFFAOYSA-N
MW469.54 g/mol
LogP6.66
Rot. Bonds17

About 1,1-diethoxy-2-[3-(2,3,4,5,6-pentafluoroanilino)propyl]decan-1-ol

1,1-diethoxy-2-[3-(2,3,4,5,6-pentafluoroanilino)propyl]decan-1-ol (PubChem CID 150824595) has the molecular formula C23H36F5NO3 and a molecular weight of 469.54 g/mol. Its IUPAC name is 1,1-diethoxy-2-[3-(2,3,4,5,6-pentafluoroanilino)propyl]decan-1-ol.

Molecular Properties

Compound Name1,1-diethoxy-2-[3-(2,3,4,5,6-pentafluoroanilino)propyl]decan-1-ol
PubChem CID150824595
Molecular FormulaC23H36F5NO3
Molecular Weight469.54 g/mol
Exact Mass469.26
IUPAC Name1,1-diethoxy-2-[3-(2,3,4,5,6-pentafluoroanilino)propyl]decan-1-ol
SMILESCCCCCCCCC(CCCNc1c(F)c(F)c(F)c(F)c1F)C(O)(OCC)OCC
InChIInChI=1S/C23H36F5NO3/c1-4-7-8-9-10-11-13-16(23(30,31-5-2)32-6-3)14-12-15-29-22-20(27)18(25)17(24)19(26)21(22)28/h16,29-30H,4-15H2,1-3H3
InChIKeyKKQNTHXDPDGBES-UHFFFAOYSA-N
XLogP6.66
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[5-[diethoxy(hydroxy)methyl]tridecyl]-3-(2,3,4,5,6-pentafluorophenyl)urea
CID 151465673
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
1,1-diethoxy-2-(3-sulfanylpropyl)decan-1-ol
CID 150178419
1,1-diethoxy-2-[2-(2,4,5-trifluorophenyl)ethyl]decan-1-ol
CID 152537274
2-[3-(3,4-difluorophenyl)propyl]-1,1-diethoxydecan-1-ol
CID 152503932
1,1-dimethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol
CID 150937440
1-[6-(1,1-diethoxyethyl)tetradecyl]-2,3,4,5,6-pentafluorobenzene
CID 151908395
2-[5-(2,3,4,5,6-pentafluorophenyl)pentyl]-1,1-di(propan-2-yloxy)decan-1-ol
CID 151900182
1-[6-(2-ethoxypropan-2-yl)tetradecyl]-2,3,4,5-tetrafluorobenzene
CID 151419404
1,2,3,4,5-pentafluoro-6-[4-(triethoxymethyl)dodecoxy]benzene
CID 151799681
1-(2,3,4,5,6-pentafluorophenyl)-3-[5-(tripropoxymethyl)tridecyl]urea
CID 151001293

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-2-[3-(2,3,4,5,6-pentafluoroanilino)propyl]decan-1-ol?
The IUPAC name of 1,1-diethoxy-2-[3-(2,3,4,5,6-pentafluoroanilino)propyl]decan-1-ol (CID 150824595) is 1,1-diethoxy-2-[3-(2,3,4,5,6-pentafluoroanilino)propyl]decan-1-ol.
What is the SMILES notation for 1,1-diethoxy-2-[3-(2,3,4,5,6-pentafluoroanilino)propyl]decan-1-ol?
The canonical SMILES for 1,1-diethoxy-2-[3-(2,3,4,5,6-pentafluoroanilino)propyl]decan-1-ol is CCCCCCCCC(CCCNc1c(F)c(F)c(F)c(F)c1F)C(O)(OCC)OCC.
What is the InChIKey of 1,1-diethoxy-2-[3-(2,3,4,5,6-pentafluoroanilino)propyl]decan-1-ol?
The InChIKey is KKQNTHXDPDGBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36F5NO3/c1-4-7-8-9-10-11-13-16(23(30,31-5-2)32-6-3)14-12-15-29-22-20(27)18(25)17(24)19(26)21(22)28/h16,29-30H,4-15H2,1-3H3.
What are the key properties of 1,1-diethoxy-2-[3-(2,3,4,5,6-pentafluoroanilino)propyl]decan-1-ol?
1,1-diethoxy-2-[3-(2,3,4,5,6-pentafluoroanilino)propyl]decan-1-ol has a molecular weight of 469.54 g/mol, XLogP of 6.66, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-2-[3-(2,3,4,5,6-pentafluoroanilino)propyl]decan-1-ol is sourced from PubChem (CID 150824595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).