2-(2,3-dimethyl-5-nitrophenyl)-1,1,1-trifluoropropan-2-ol

C11H12F3NO3 — CID 58543591

IUPAC2-(2,3-dimethyl-5-nitrophenyl)-1,1,1-trifluoropropan-2-ol
SMILESCc1cc([N+](=O)[O-])cc(C(C)(O)C(F)(F)F)c1C
InChIInChI=1S/C11H12F3NO3/c1-6-4-8(15(17)18)5-9(7(6)2)10(3,16)11(12,13)14/h4-5,16H,1-3H3
InChIKeyAFSMFAHAUSWCFW-UHFFFAOYSA-N
MW263.21 g/mol
LogP2.98
Rot. Bonds2

About 2-(2,3-dimethyl-5-nitrophenyl)-1,1,1-trifluoropropan-2-ol

2-(2,3-dimethyl-5-nitrophenyl)-1,1,1-trifluoropropan-2-ol (PubChem CID 58543591) has the molecular formula C11H12F3NO3 and a molecular weight of 263.21 g/mol. Its IUPAC name is 2-(2,3-dimethyl-5-nitrophenyl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-(2,3-dimethyl-5-nitrophenyl)-1,1,1-trifluoropropan-2-ol
PubChem CID58543591
Molecular FormulaC11H12F3NO3
Molecular Weight263.21 g/mol
Exact Mass263.08
IUPAC Name2-(2,3-dimethyl-5-nitrophenyl)-1,1,1-trifluoropropan-2-ol
SMILESCc1cc([N+](=O)[O-])cc(C(C)(O)C(F)(F)F)c1C
InChIInChI=1S/C11H12F3NO3/c1-6-4-8(15(17)18)5-9(7(6)2)10(3,16)11(12,13)14/h4-5,16H,1-3H3
InChIKeyAFSMFAHAUSWCFW-UHFFFAOYSA-N
XLogP2.98
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 52.98
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethyl-5-nitrophenyl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-(2,3-dimethyl-5-nitrophenyl)-1,1,1-trifluoropropan-2-ol (CID 58543591) is 2-(2,3-dimethyl-5-nitrophenyl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-(2,3-dimethyl-5-nitrophenyl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-(2,3-dimethyl-5-nitrophenyl)-1,1,1-trifluoropropan-2-ol is Cc1cc([N+](=O)[O-])cc(C(C)(O)C(F)(F)F)c1C.
What is the InChIKey of 2-(2,3-dimethyl-5-nitrophenyl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is AFSMFAHAUSWCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3/c1-6-4-8(15(17)18)5-9(7(6)2)10(3,16)11(12,13)14/h4-5,16H,1-3H3.
What are the key properties of 2-(2,3-dimethyl-5-nitrophenyl)-1,1,1-trifluoropropan-2-ol?
2-(2,3-dimethyl-5-nitrophenyl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 263.21 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethyl-5-nitrophenyl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 58543591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).