2-tert-butyl-6-(1,1,1,3,3-pentafluoro-2-hydroxy-3-nitropropan-2-yl)phenol

C13H14F5NO4 — CID 14358359

IUPAC2-tert-butyl-6-(1,1,1,3,3-pentafluoro-2-hydroxy-3-nitropropan-2-yl)phenol
SMILESCC(C)(C)c1cccc(C(O)(C(F)(F)F)C(F)(F)[N+](=O)[O-])c1O
InChIInChI=1S/C13H14F5NO4/c1-10(2,3)7-5-4-6-8(9(7)20)11(21,12(14,15)16)13(17,18)19(22)23/h4-6,20-21H,1-3H3
InChIKeyBVMSPDCCDMKLHZ-UHFFFAOYSA-N
MW343.25 g/mol
LogP3.31
Rot. Bonds3

About 2-tert-butyl-6-(1,1,1,3,3-pentafluoro-2-hydroxy-3-nitropropan-2-yl)phenol

2-tert-butyl-6-(1,1,1,3,3-pentafluoro-2-hydroxy-3-nitropropan-2-yl)phenol (PubChem CID 14358359) has the molecular formula C13H14F5NO4 and a molecular weight of 343.25 g/mol. Its IUPAC name is 2-tert-butyl-6-(1,1,1,3,3-pentafluoro-2-hydroxy-3-nitropropan-2-yl)phenol.

Molecular Properties

Compound Name2-tert-butyl-6-(1,1,1,3,3-pentafluoro-2-hydroxy-3-nitropropan-2-yl)phenol
PubChem CID14358359
Molecular FormulaC13H14F5NO4
Molecular Weight343.25 g/mol
Exact Mass343.08
IUPAC Name2-tert-butyl-6-(1,1,1,3,3-pentafluoro-2-hydroxy-3-nitropropan-2-yl)phenol
SMILESCC(C)(C)c1cccc(C(O)(C(F)(F)F)C(F)(F)[N+](=O)[O-])c1O
InChIInChI=1S/C13H14F5NO4/c1-10(2,3)7-5-4-6-8(9(7)20)11(21,12(14,15)16)13(17,18)19(22)23/h4-6,20-21H,1-3H3
InChIKeyBVMSPDCCDMKLHZ-UHFFFAOYSA-N
XLogP3.31
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-Difluoro-1-hydroxy-2-nitroethyl)phenol
CID 12571892
2-Tert-butyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol
CID 14358358
2-(1-Amino-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)phenol
CID 57273210
2-(1,1,1-Trifluoro-3-nitropropan-2-yl)phenol
CID 174873350
2,6-Bis(2-methyl-1-nitropropan-2-yl)phenol
CID 88368350
2-(2-Methyl-1,1-dinitropropan-2-yl)phenol
CID 88684707

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(1,1,1,3,3-pentafluoro-2-hydroxy-3-nitropropan-2-yl)phenol?
The IUPAC name of 2-tert-butyl-6-(1,1,1,3,3-pentafluoro-2-hydroxy-3-nitropropan-2-yl)phenol (CID 14358359) is 2-tert-butyl-6-(1,1,1,3,3-pentafluoro-2-hydroxy-3-nitropropan-2-yl)phenol.
What is the SMILES notation for 2-tert-butyl-6-(1,1,1,3,3-pentafluoro-2-hydroxy-3-nitropropan-2-yl)phenol?
The canonical SMILES for 2-tert-butyl-6-(1,1,1,3,3-pentafluoro-2-hydroxy-3-nitropropan-2-yl)phenol is CC(C)(C)c1cccc(C(O)(C(F)(F)F)C(F)(F)[N+](=O)[O-])c1O.
What is the InChIKey of 2-tert-butyl-6-(1,1,1,3,3-pentafluoro-2-hydroxy-3-nitropropan-2-yl)phenol?
The InChIKey is BVMSPDCCDMKLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F5NO4/c1-10(2,3)7-5-4-6-8(9(7)20)11(21,12(14,15)16)13(17,18)19(22)23/h4-6,20-21H,1-3H3.
What are the key properties of 2-tert-butyl-6-(1,1,1,3,3-pentafluoro-2-hydroxy-3-nitropropan-2-yl)phenol?
2-tert-butyl-6-(1,1,1,3,3-pentafluoro-2-hydroxy-3-nitropropan-2-yl)phenol has a molecular weight of 343.25 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(1,1,1,3,3-pentafluoro-2-hydroxy-3-nitropropan-2-yl)phenol is sourced from PubChem (CID 14358359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).