2,2,3,3,3-pentafluoro-1-(3-fluorophenyl)-1-(3-nitrophenyl)propan-1-ol

C15H9F6NO3 — CID 162511579

IUPAC2,2,3,3,3-pentafluoro-1-(3-fluorophenyl)-1-(3-nitrophenyl)propan-1-ol
SMILESO=[N+]([O-])c1cccc(C(O)(c2cccc(F)c2)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C15H9F6NO3/c16-11-5-1-3-9(7-11)13(23,14(17,18)15(19,20)21)10-4-2-6-12(8-10)22(24)25/h1-8,23H
InChIKeyBTXCZHCDBGBGEM-UHFFFAOYSA-N
MW365.23 g/mol
LogP4.17
Rot. Bonds4

About 2,2,3,3,3-pentafluoro-1-(3-fluorophenyl)-1-(3-nitrophenyl)propan-1-ol

2,2,3,3,3-pentafluoro-1-(3-fluorophenyl)-1-(3-nitrophenyl)propan-1-ol (PubChem CID 162511579) has the molecular formula C15H9F6NO3 and a molecular weight of 365.23 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoro-1-(3-fluorophenyl)-1-(3-nitrophenyl)propan-1-ol.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoro-1-(3-fluorophenyl)-1-(3-nitrophenyl)propan-1-ol
PubChem CID162511579
Molecular FormulaC15H9F6NO3
Molecular Weight365.23 g/mol
Exact Mass365.05
IUPAC Name2,2,3,3,3-pentafluoro-1-(3-fluorophenyl)-1-(3-nitrophenyl)propan-1-ol
SMILESO=[N+]([O-])c1cccc(C(O)(c2cccc(F)c2)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C15H9F6NO3/c16-11-5-1-3-9(7-11)13(23,14(17,18)15(19,20)21)10-4-2-6-12(8-10)22(24)25/h1-8,23H
InChIKeyBTXCZHCDBGBGEM-UHFFFAOYSA-N
XLogP4.17
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2,2,3,3,3-pentafluoro-1-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 162511686
2,2,3,3,3-pentafluoro-1-(2-fluorophenyl)-1-(3-nitrophenyl)propan-1-ol
CID 162511620
1-nitro-3-(1,1,2,2,2-pentafluoroethyl)benzene
CID 23233412
2,2,3,3,3-pentafluoro-1-(2-fluorophenyl)-1-(3-fluorophenyl)propan-1-ol
CID 162511741
1-fluoro-3-nitrobenzene;formic acid
CID 162160799
1-fluoro-3-nitrobenzene;sulfur trioxide
CID 167661335
1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
CID 159395487
1,1,1-trifluoro-2-(3-fluorophenyl)-3-nitropropan-2-ol
CID 166448315
[1,1,1-trifluoro-2-(3-fluorophenyl)-3-nitropropan-2-yl]phosphane
CID 175095739
4,4,5,5,5-pentafluoro-2-(3-nitrophenyl)pentan-2-ol
CID 162347350
(3-nitrophenyl)-diphenylmethanol
CID 2936242
1-nitro-3-(trichloromethyl)benzene
CID 2777269

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoro-1-(3-fluorophenyl)-1-(3-nitrophenyl)propan-1-ol?
The IUPAC name of 2,2,3,3,3-pentafluoro-1-(3-fluorophenyl)-1-(3-nitrophenyl)propan-1-ol (CID 162511579) is 2,2,3,3,3-pentafluoro-1-(3-fluorophenyl)-1-(3-nitrophenyl)propan-1-ol.
What is the SMILES notation for 2,2,3,3,3-pentafluoro-1-(3-fluorophenyl)-1-(3-nitrophenyl)propan-1-ol?
The canonical SMILES for 2,2,3,3,3-pentafluoro-1-(3-fluorophenyl)-1-(3-nitrophenyl)propan-1-ol is O=[N+]([O-])c1cccc(C(O)(c2cccc(F)c2)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 2,2,3,3,3-pentafluoro-1-(3-fluorophenyl)-1-(3-nitrophenyl)propan-1-ol?
The InChIKey is BTXCZHCDBGBGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F6NO3/c16-11-5-1-3-9(7-11)13(23,14(17,18)15(19,20)21)10-4-2-6-12(8-10)22(24)25/h1-8,23H.
What are the key properties of 2,2,3,3,3-pentafluoro-1-(3-fluorophenyl)-1-(3-nitrophenyl)propan-1-ol?
2,2,3,3,3-pentafluoro-1-(3-fluorophenyl)-1-(3-nitrophenyl)propan-1-ol has a molecular weight of 365.23 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoro-1-(3-fluorophenyl)-1-(3-nitrophenyl)propan-1-ol is sourced from PubChem (CID 162511579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).