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

C9H8F3NO3 — CID 58813053

IUPAC1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
SMILESCC(O)(c1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C9H8F3NO3/c1-8(14,9(10,11)12)6-2-4-7(5-3-6)13(15)16/h2-5,14H,1H3
InChIKeyVUESJESTGDDESM-UHFFFAOYSA-N
MW235.16 g/mol
LogP2.36
Rot. Bonds2

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

1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol (PubChem CID 58813053) has the molecular formula C9H8F3NO3 and a molecular weight of 235.16 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
PubChem CID58813053
Molecular FormulaC9H8F3NO3
Molecular Weight235.16 g/mol
Exact Mass235.05
IUPAC Name1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
SMILESCC(O)(c1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C9H8F3NO3/c1-8(14,9(10,11)12)6-2-4-7(5-3-6)13(15)16/h2-5,14H,1H3
InChIKeyVUESJESTGDDESM-UHFFFAOYSA-N
XLogP2.36
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 52.36
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

ethane;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
CID 145146727
4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-nitrophenyl)heptan-2-ol
CID 162347380
2-(4-nitrophenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
CID 162347476
(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 1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol (CID 58813053) is 1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol is CC(O)(c1ccc([N+](=O)[O-])cc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol?
The InChIKey is VUESJESTGDDESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3/c1-8(14,9(10,11)12)6-2-4-7(5-3-6)13(15)16/h2-5,14H,1H3.
What are the key properties of 1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol?
1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol has a molecular weight of 235.16 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol is sourced from PubChem (CID 58813053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).