1-[4-chloro-2-(furan-2-ylmethylamino)phenyl]-2,2,2-trifluoroethanol

C13H11ClF3NO2 — CID 155451950

IUPAC1-[4-chloro-2-(furan-2-ylmethylamino)phenyl]-2,2,2-trifluoroethanol
SMILESOC(c1ccc(Cl)cc1NCc1ccco1)C(F)(F)F
InChIInChI=1S/C13H11ClF3NO2/c14-8-3-4-10(12(19)13(15,16)17)11(6-8)18-7-9-2-1-5-20-9/h1-6,12,18-19H,7H2
InChIKeyITKWRIQRJZKABJ-UHFFFAOYSA-N
MW305.68 g/mol
LogP4.14
Rot. Bonds4

About 1-[4-chloro-2-(furan-2-ylmethylamino)phenyl]-2,2,2-trifluoroethanol

1-[4-chloro-2-(furan-2-ylmethylamino)phenyl]-2,2,2-trifluoroethanol (PubChem CID 155451950) has the molecular formula C13H11ClF3NO2 and a molecular weight of 305.68 g/mol. Its IUPAC name is 1-[4-chloro-2-(furan-2-ylmethylamino)phenyl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[4-chloro-2-(furan-2-ylmethylamino)phenyl]-2,2,2-trifluoroethanol
PubChem CID155451950
Molecular FormulaC13H11ClF3NO2
Molecular Weight305.68 g/mol
Exact Mass305.04
IUPAC Name1-[4-chloro-2-(furan-2-ylmethylamino)phenyl]-2,2,2-trifluoroethanol
SMILESOC(c1ccc(Cl)cc1NCc1ccco1)C(F)(F)F
InChIInChI=1S/C13H11ClF3NO2/c14-8-3-4-10(12(19)13(15,16)17)11(6-8)18-7-9-2-1-5-20-9/h1-6,12,18-19H,7H2
InChIKeyITKWRIQRJZKABJ-UHFFFAOYSA-N
XLogP4.14
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.68
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(furan-2-ylmethylamino)phenyl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[4-chloro-2-(furan-2-ylmethylamino)phenyl]-2,2,2-trifluoroethanol (CID 155451950) is 1-[4-chloro-2-(furan-2-ylmethylamino)phenyl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[4-chloro-2-(furan-2-ylmethylamino)phenyl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[4-chloro-2-(furan-2-ylmethylamino)phenyl]-2,2,2-trifluoroethanol is OC(c1ccc(Cl)cc1NCc1ccco1)C(F)(F)F.
What is the InChIKey of 1-[4-chloro-2-(furan-2-ylmethylamino)phenyl]-2,2,2-trifluoroethanol?
The InChIKey is ITKWRIQRJZKABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3NO2/c14-8-3-4-10(12(19)13(15,16)17)11(6-8)18-7-9-2-1-5-20-9/h1-6,12,18-19H,7H2.
What are the key properties of 1-[4-chloro-2-(furan-2-ylmethylamino)phenyl]-2,2,2-trifluoroethanol?
1-[4-chloro-2-(furan-2-ylmethylamino)phenyl]-2,2,2-trifluoroethanol has a molecular weight of 305.68 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(furan-2-ylmethylamino)phenyl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 155451950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).