1-(2,4-diethoxy-5-nitrophenyl)-2,2,2-trifluoroethanol

C12H14F3NO5 — CID 112720910

IUPAC1-(2,4-diethoxy-5-nitrophenyl)-2,2,2-trifluoroethanol
SMILESCCOc1cc(OCC)c([N+](=O)[O-])cc1C(O)C(F)(F)F
InChIInChI=1S/C12H14F3NO5/c1-3-20-9-6-10(21-4-2)8(16(18)19)5-7(9)11(17)12(13,14)15/h5-6,11,17H,3-4H2,1-2H3
InChIKeyKDSVCKWKTHMSFY-UHFFFAOYSA-N
MW309.24 g/mol
LogP2.99
Rot. Bonds6

About 1-(2,4-diethoxy-5-nitrophenyl)-2,2,2-trifluoroethanol

1-(2,4-diethoxy-5-nitrophenyl)-2,2,2-trifluoroethanol (PubChem CID 112720910) has the molecular formula C12H14F3NO5 and a molecular weight of 309.24 g/mol. Its IUPAC name is 1-(2,4-diethoxy-5-nitrophenyl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-(2,4-diethoxy-5-nitrophenyl)-2,2,2-trifluoroethanol
PubChem CID112720910
Molecular FormulaC12H14F3NO5
Molecular Weight309.24 g/mol
Exact Mass309.08
IUPAC Name1-(2,4-diethoxy-5-nitrophenyl)-2,2,2-trifluoroethanol
SMILESCCOc1cc(OCC)c([N+](=O)[O-])cc1C(O)C(F)(F)F
InChIInChI=1S/C12H14F3NO5/c1-3-20-9-6-10(21-4-2)8(16(18)19)5-7(9)11(17)12(13,14)15/h5-6,11,17H,3-4H2,1-2H3
InChIKeyKDSVCKWKTHMSFY-UHFFFAOYSA-N
XLogP2.99
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-(2,4-diethoxy-5-nitrophenyl)-2,2,2-trifluoroethanol?
The IUPAC name of 1-(2,4-diethoxy-5-nitrophenyl)-2,2,2-trifluoroethanol (CID 112720910) is 1-(2,4-diethoxy-5-nitrophenyl)-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-(2,4-diethoxy-5-nitrophenyl)-2,2,2-trifluoroethanol?
The canonical SMILES for 1-(2,4-diethoxy-5-nitrophenyl)-2,2,2-trifluoroethanol is CCOc1cc(OCC)c([N+](=O)[O-])cc1C(O)C(F)(F)F.
What is the InChIKey of 1-(2,4-diethoxy-5-nitrophenyl)-2,2,2-trifluoroethanol?
The InChIKey is KDSVCKWKTHMSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO5/c1-3-20-9-6-10(21-4-2)8(16(18)19)5-7(9)11(17)12(13,14)15/h5-6,11,17H,3-4H2,1-2H3.
What are the key properties of 1-(2,4-diethoxy-5-nitrophenyl)-2,2,2-trifluoroethanol?
1-(2,4-diethoxy-5-nitrophenyl)-2,2,2-trifluoroethanol has a molecular weight of 309.24 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-diethoxy-5-nitrophenyl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 112720910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).