2,2,3,3,3-pentafluoro-1-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol

C16H9F8NO3 — CID 162511686

IUPAC2,2,3,3,3-pentafluoro-1-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol
SMILESO=[N+]([O-])c1cccc(C(O)(c2cccc(C(F)(F)F)c2)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C16H9F8NO3/c17-14(18,19)11-5-1-3-9(7-11)13(26,15(20,21)16(22,23)24)10-4-2-6-12(8-10)25(27)28/h1-8,26H
InChIKeyVDRAEDOKGADGLA-UHFFFAOYSA-N
MW415.24 g/mol
LogP5.05
Rot. Bonds4

About 2,2,3,3,3-pentafluoro-1-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol

2,2,3,3,3-pentafluoro-1-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol (PubChem CID 162511686) has the molecular formula C16H9F8NO3 and a molecular weight of 415.24 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoro-1-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoro-1-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol
PubChem CID162511686
Molecular FormulaC16H9F8NO3
Molecular Weight415.24 g/mol
Exact Mass415.05
IUPAC Name2,2,3,3,3-pentafluoro-1-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol
SMILESO=[N+]([O-])c1cccc(C(O)(c2cccc(C(F)(F)F)c2)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C16H9F8NO3/c17-14(18,19)11-5-1-3-9(7-11)13(26,15(20,21)16(22,23)24)10-4-2-6-12(8-10)25(27)28/h1-8,26H
InChIKeyVDRAEDOKGADGLA-UHFFFAOYSA-N
XLogP5.05
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.24
LogP ≤ 55.05
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-fluorophenyl)-1-(3-nitrophenyl)propan-1-ol
CID 162511579
2,2,3,3,3-pentafluoro-1-(2-fluorophenyl)-1-(3-nitrophenyl)propan-1-ol
CID 162511620
1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
CID 159395487
1-nitro-3-(1,1,2,2,2-pentafluoroethyl)benzene
CID 23233412
methane;1-nitro-3-(trifluoromethyl)benzene;N-[3-(trifluoromethyl)phenyl]hydroxylamine
CID 158456417
1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene
CID 141365870
2-formyl-2-hydroxybutanedioic acid;1-nitro-3-(trifluoromethyl)benzene
CID 174293600
1,1,2,2-tetrakis[3-(trifluoromethyl)phenyl]ethane-1,2-diol
CID 3857608
4,4,5,5,5-pentafluoro-2-(3-nitrophenyl)pentan-2-ol
CID 162347350
(3-nitrophenyl)-diphenylmethanol
CID 2936242
1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 54368698
2,2,3,3,3-pentafluoro-1-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 162511306

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoro-1-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol?
The IUPAC name of 2,2,3,3,3-pentafluoro-1-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol (CID 162511686) is 2,2,3,3,3-pentafluoro-1-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol.
What is the SMILES notation for 2,2,3,3,3-pentafluoro-1-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol?
The canonical SMILES for 2,2,3,3,3-pentafluoro-1-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol is O=[N+]([O-])c1cccc(C(O)(c2cccc(C(F)(F)F)c2)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 2,2,3,3,3-pentafluoro-1-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol?
The InChIKey is VDRAEDOKGADGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F8NO3/c17-14(18,19)11-5-1-3-9(7-11)13(26,15(20,21)16(22,23)24)10-4-2-6-12(8-10)25(27)28/h1-8,26H.
What are the key properties of 2,2,3,3,3-pentafluoro-1-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol?
2,2,3,3,3-pentafluoro-1-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol has a molecular weight of 415.24 g/mol, XLogP of 5.05, 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-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol is sourced from PubChem (CID 162511686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).