ethane;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol

C13H20F3NO3 — CID 145146727

IUPACethane;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
SMILESCC.CC.CC(O)(c1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C9H8F3NO3.2C2H6/c1-8(14,9(10,11)12)6-2-4-7(5-3-6)13(15)16;2*1-2/h2-5,14H,1H3;2*1-2H3
InChIKeyXMGHDCUTMKOTAO-UHFFFAOYSA-N
MW295.30 g/mol
LogP4.42
Rot. Bonds2

About ethane;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol

ethane;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol (PubChem CID 145146727) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is ethane;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol.

Molecular Properties

Compound Nameethane;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
PubChem CID145146727
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Nameethane;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
SMILESCC.CC.CC(O)(c1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C9H8F3NO3.2C2H6/c1-8(14,9(10,11)12)6-2-4-7(5-3-6)13(15)16;2*1-2/h2-5,14H,1H3;2*1-2H3
InChIKeyXMGHDCUTMKOTAO-UHFFFAOYSA-N
XLogP4.42
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 54.42
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'}

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Related Compounds

1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
CID 58813053
2-(4-nitrophenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
CID 162347476
4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-nitrophenyl)heptan-2-ol
CID 162347380
(2S)-1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]propan-2-ol
CID 23648604
1,1,1-trifluoro-2-[4-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
CID 126651868
1-(2,3-dimethylbutan-2-yl)-4-nitrobenzene
CID 121011525
2-amino-2-(4-nitrophenyl)propan-1-ol
CID 55268506
[1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-yl] methanesulfonate
CID 88575146
[1,1-difluoro-2-methyl-1-(4-nitrophenyl)propan-2-yl] hydrogen carbonate
CID 177164602
1-nitro-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]benzene
CID 139245825
2,2,2-trifluoro-N-[2-methyl-2-(4-nitrophenyl)propyl]acetamide
CID 59017476
2-(2,3-dimethyl-5-nitrophenyl)-1,1,1-trifluoropropan-2-ol
CID 58543591

Frequently Asked Questions

What is the IUPAC name of ethane;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol?
The IUPAC name of ethane;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol (CID 145146727) is ethane;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol.
What is the SMILES notation for ethane;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol?
The canonical SMILES for ethane;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol is CC.CC.CC(O)(c1ccc([N+](=O)[O-])cc1)C(F)(F)F.
What is the InChIKey of ethane;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol?
The InChIKey is XMGHDCUTMKOTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3.2C2H6/c1-8(14,9(10,11)12)6-2-4-7(5-3-6)13(15)16;2*1-2/h2-5,14H,1H3;2*1-2H3.
What are the key properties of ethane;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol?
ethane;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol has a molecular weight of 295.30 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol is sourced from PubChem (CID 145146727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).