(2R)-3-(furan-2-yl)-2-[4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol

C15H13F3N2O2 — CID 59683304

IUPAC(2R)-3-(furan-2-yl)-2-[4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol
SMILES[C-]#[N+]c1ccc(N[C@@H](CO)Cc2ccco2)cc1C(F)(F)F
InChIInChI=1S/C15H13F3N2O2/c1-19-14-5-4-10(8-13(14)15(16,17)18)20-11(9-21)7-12-3-2-6-22-12/h2-6,8,11,20-21H,7,9H2/t11-/m1/s1
InChIKeyYCIZZILHECETKQ-LLVKDONJSA-N
MW310.28 g/mol
LogP3.86
Rot. Bonds5

About (2R)-3-(furan-2-yl)-2-[4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol

(2R)-3-(furan-2-yl)-2-[4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol (PubChem CID 59683304) has the molecular formula C15H13F3N2O2 and a molecular weight of 310.28 g/mol. Its IUPAC name is (2R)-3-(furan-2-yl)-2-[4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol.

Molecular Properties

Compound Name(2R)-3-(furan-2-yl)-2-[4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol
PubChem CID59683304
Molecular FormulaC15H13F3N2O2
Molecular Weight310.28 g/mol
Exact Mass310.09
IUPAC Name(2R)-3-(furan-2-yl)-2-[4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol
SMILES[C-]#[N+]c1ccc(N[C@@H](CO)Cc2ccco2)cc1C(F)(F)F
InChIInChI=1S/C15H13F3N2O2/c1-19-14-5-4-10(8-13(14)15(16,17)18)20-11(9-21)7-12-3-2-6-22-12/h2-6,8,11,20-21H,7,9H2/t11-/m1/s1
InChIKeyYCIZZILHECETKQ-LLVKDONJSA-N
XLogP3.86
TPSA49.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(furan-2-yl)-2-[4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol?
The IUPAC name of (2R)-3-(furan-2-yl)-2-[4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol (CID 59683304) is (2R)-3-(furan-2-yl)-2-[4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol.
What is the SMILES notation for (2R)-3-(furan-2-yl)-2-[4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol?
The canonical SMILES for (2R)-3-(furan-2-yl)-2-[4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol is [C-]#[N+]c1ccc(N[C@@H](CO)Cc2ccco2)cc1C(F)(F)F.
What is the InChIKey of (2R)-3-(furan-2-yl)-2-[4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol?
The InChIKey is YCIZZILHECETKQ-LLVKDONJSA-N. The full InChI is InChI=1S/C15H13F3N2O2/c1-19-14-5-4-10(8-13(14)15(16,17)18)20-11(9-21)7-12-3-2-6-22-12/h2-6,8,11,20-21H,7,9H2/t11-/m1/s1.
What are the key properties of (2R)-3-(furan-2-yl)-2-[4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol?
(2R)-3-(furan-2-yl)-2-[4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol has a molecular weight of 310.28 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(furan-2-yl)-2-[4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol is sourced from PubChem (CID 59683304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).