4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-nitrophenyl)heptan-2-ol

C13H10F9NO3 — CID 162347380

IUPAC4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-nitrophenyl)heptan-2-ol
SMILESCC(O)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H10F9NO3/c1-9(24,7-2-4-8(5-3-7)23(25)26)6-10(14,15)11(16,17)12(18,19)13(20,21)22/h2-5,24H,6H2,1H3
InChIKeyGEURUGNYPSHUFX-UHFFFAOYSA-N
MW399.21 g/mol
LogP4.66
Rot. Bonds6

About 4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-nitrophenyl)heptan-2-ol

4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-nitrophenyl)heptan-2-ol (PubChem CID 162347380) has the molecular formula C13H10F9NO3 and a molecular weight of 399.21 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-nitrophenyl)heptan-2-ol.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-nitrophenyl)heptan-2-ol
PubChem CID162347380
Molecular FormulaC13H10F9NO3
Molecular Weight399.21 g/mol
Exact Mass399.05
IUPAC Name4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-nitrophenyl)heptan-2-ol
SMILESCC(O)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H10F9NO3/c1-9(24,7-2-4-8(5-3-7)23(25)26)6-10(14,15)11(16,17)12(18,19)13(20,21)22/h2-5,24H,6H2,1H3
InChIKeyGEURUGNYPSHUFX-UHFFFAOYSA-N
XLogP4.66
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.21
LogP ≤ 54.66
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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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-nitrophenyl)heptan-2-ol?
The IUPAC name of 4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-nitrophenyl)heptan-2-ol (CID 162347380) is 4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-nitrophenyl)heptan-2-ol.
What is the SMILES notation for 4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-nitrophenyl)heptan-2-ol?
The canonical SMILES for 4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-nitrophenyl)heptan-2-ol is CC(O)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-nitrophenyl)heptan-2-ol?
The InChIKey is GEURUGNYPSHUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F9NO3/c1-9(24,7-2-4-8(5-3-7)23(25)26)6-10(14,15)11(16,17)12(18,19)13(20,21)22/h2-5,24H,6H2,1H3.
What are the key properties of 4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-nitrophenyl)heptan-2-ol?
4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-nitrophenyl)heptan-2-ol has a molecular weight of 399.21 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-nitrophenyl)heptan-2-ol is sourced from PubChem (CID 162347380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).