(2R)-2-[2-fluoro-4-nitro-N-(2,2,2-trifluoroethyl)anilino]propan-1-ol

C11H12F4N2O3 — CID 16658947

IUPAC(2R)-2-[2-fluoro-4-nitro-N-(2,2,2-trifluoroethyl)anilino]propan-1-ol
SMILESC[C@H](CO)N(CC(F)(F)F)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H12F4N2O3/c1-7(5-18)16(6-11(13,14)15)10-3-2-8(17(19)20)4-9(10)12/h2-4,7,18H,5-6H2,1H3/t7-/m1/s1
InChIKeyDOPBWCPXMCZZLL-SSDOTTSWSA-N
MW296.22 g/mol
LogP2.48
Rot. Bonds5

About (2R)-2-[2-fluoro-4-nitro-N-(2,2,2-trifluoroethyl)anilino]propan-1-ol

(2R)-2-[2-fluoro-4-nitro-N-(2,2,2-trifluoroethyl)anilino]propan-1-ol (PubChem CID 16658947) has the molecular formula C11H12F4N2O3 and a molecular weight of 296.22 g/mol. Its IUPAC name is (2R)-2-[2-fluoro-4-nitro-N-(2,2,2-trifluoroethyl)anilino]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-[2-fluoro-4-nitro-N-(2,2,2-trifluoroethyl)anilino]propan-1-ol
PubChem CID16658947
Molecular FormulaC11H12F4N2O3
Molecular Weight296.22 g/mol
Exact Mass296.08
IUPAC Name(2R)-2-[2-fluoro-4-nitro-N-(2,2,2-trifluoroethyl)anilino]propan-1-ol
SMILESC[C@H](CO)N(CC(F)(F)F)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H12F4N2O3/c1-7(5-18)16(6-11(13,14)15)10-3-2-8(17(19)20)4-9(10)12/h2-4,7,18H,5-6H2,1H3/t7-/m1/s1
InChIKeyDOPBWCPXMCZZLL-SSDOTTSWSA-N
XLogP2.48
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.22
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2R)-2-[2-fluoro-4-nitro-N-(2,2,2-trifluoroethyl)anilino]propan-1-ol?
The IUPAC name of (2R)-2-[2-fluoro-4-nitro-N-(2,2,2-trifluoroethyl)anilino]propan-1-ol (CID 16658947) is (2R)-2-[2-fluoro-4-nitro-N-(2,2,2-trifluoroethyl)anilino]propan-1-ol.
What is the SMILES notation for (2R)-2-[2-fluoro-4-nitro-N-(2,2,2-trifluoroethyl)anilino]propan-1-ol?
The canonical SMILES for (2R)-2-[2-fluoro-4-nitro-N-(2,2,2-trifluoroethyl)anilino]propan-1-ol is C[C@H](CO)N(CC(F)(F)F)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of (2R)-2-[2-fluoro-4-nitro-N-(2,2,2-trifluoroethyl)anilino]propan-1-ol?
The InChIKey is DOPBWCPXMCZZLL-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H12F4N2O3/c1-7(5-18)16(6-11(13,14)15)10-3-2-8(17(19)20)4-9(10)12/h2-4,7,18H,5-6H2,1H3/t7-/m1/s1.
What are the key properties of (2R)-2-[2-fluoro-4-nitro-N-(2,2,2-trifluoroethyl)anilino]propan-1-ol?
(2R)-2-[2-fluoro-4-nitro-N-(2,2,2-trifluoroethyl)anilino]propan-1-ol has a molecular weight of 296.22 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-fluoro-4-nitro-N-(2,2,2-trifluoroethyl)anilino]propan-1-ol is sourced from PubChem (CID 16658947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).