1-ethoxy-2,2,2-trifluoroethanol;1,1,1-trifluoro-3-nitropropan-2-ol

C7H11F6NO5 — CID 87957370

IUPAC1-ethoxy-2,2,2-trifluoroethanol;1,1,1-trifluoro-3-nitropropan-2-ol
SMILESCCOC(O)C(F)(F)F.O=[N+]([O-])CC(O)C(F)(F)F
InChIInChI=1S/C4H7F3O2.C3H4F3NO3/c1-2-9-3(8)4(5,6)7;4-3(5,6)2(8)1-7(9)10/h3,8H,2H2,1H3;2,8H,1H2
InChIKeyKHZDJJAGDJBPRC-UHFFFAOYSA-N
MW303.16 g/mol
LogP1.09
Rot. Bonds4

About 1-ethoxy-2,2,2-trifluoroethanol;1,1,1-trifluoro-3-nitropropan-2-ol

1-ethoxy-2,2,2-trifluoroethanol;1,1,1-trifluoro-3-nitropropan-2-ol (PubChem CID 87957370) has the molecular formula C7H11F6NO5 and a molecular weight of 303.16 g/mol. Its IUPAC name is 1-ethoxy-2,2,2-trifluoroethanol;1,1,1-trifluoro-3-nitropropan-2-ol.

Molecular Properties

Compound Name1-ethoxy-2,2,2-trifluoroethanol;1,1,1-trifluoro-3-nitropropan-2-ol
PubChem CID87957370
Molecular FormulaC7H11F6NO5
Molecular Weight303.16 g/mol
Exact Mass303.05
IUPAC Name1-ethoxy-2,2,2-trifluoroethanol;1,1,1-trifluoro-3-nitropropan-2-ol
SMILESCCOC(O)C(F)(F)F.O=[N+]([O-])CC(O)C(F)(F)F
InChIInChI=1S/C4H7F3O2.C3H4F3NO3/c1-2-9-3(8)4(5,6)7;4-3(5,6)2(8)1-7(9)10/h3,8H,2H2,1H3;2,8H,1H2
InChIKeyKHZDJJAGDJBPRC-UHFFFAOYSA-N
XLogP1.09
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

1-ethoxy-2,2,2-trifluoroethanol
CID 9897
1-ethoxy-2,2,2-trifluoroethanol;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 89287670
2,3-diethoxy-1,4-dinitrobutane
CID 71394407
3,3-dimethyl-1-nitrobutan-2-ol
CID 13023786
(2S)-1,1-diethoxy-4-nitrobutane-2,3-diol
CID 72707825
(1R)-1-butoxy-2,2,2-trifluoroethanol
CID 102316577
1-(1-ethoxyethoxy)ethyl 4,4,4-trifluoro-3-hydroxybutanoate
CID 87974815
(2R)-3,3,6-trimethyl-1-nitrohept-5-en-2-ol
CID 2293970
ethyl (3R)-3-(4-fluorophenyl)-4-nitrobutanoate
CID 124563659
ethyl (3S)-3-(4-fluorophenyl)-4-nitrobutanoate
CID 124563660
1-nitrobutan-2-yl nitrate
CID 18714867
1-ethoxy-2,2-bis(hydroxymethyl)propane-1,3-diol
CID 135188098

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,2,2-trifluoroethanol;1,1,1-trifluoro-3-nitropropan-2-ol?
The IUPAC name of 1-ethoxy-2,2,2-trifluoroethanol;1,1,1-trifluoro-3-nitropropan-2-ol (CID 87957370) is 1-ethoxy-2,2,2-trifluoroethanol;1,1,1-trifluoro-3-nitropropan-2-ol.
What is the SMILES notation for 1-ethoxy-2,2,2-trifluoroethanol;1,1,1-trifluoro-3-nitropropan-2-ol?
The canonical SMILES for 1-ethoxy-2,2,2-trifluoroethanol;1,1,1-trifluoro-3-nitropropan-2-ol is CCOC(O)C(F)(F)F.O=[N+]([O-])CC(O)C(F)(F)F.
What is the InChIKey of 1-ethoxy-2,2,2-trifluoroethanol;1,1,1-trifluoro-3-nitropropan-2-ol?
The InChIKey is KHZDJJAGDJBPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3O2.C3H4F3NO3/c1-2-9-3(8)4(5,6)7;4-3(5,6)2(8)1-7(9)10/h3,8H,2H2,1H3;2,8H,1H2.
What are the key properties of 1-ethoxy-2,2,2-trifluoroethanol;1,1,1-trifluoro-3-nitropropan-2-ol?
1-ethoxy-2,2,2-trifluoroethanol;1,1,1-trifluoro-3-nitropropan-2-ol has a molecular weight of 303.16 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2,2,2-trifluoroethanol;1,1,1-trifluoro-3-nitropropan-2-ol is sourced from PubChem (CID 87957370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).