(2S,4R)-2-(furan-2-yl)-7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol

C15H14F3NO3 — CID 118712892

IUPAC(2S,4R)-2-(furan-2-yl)-7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
SMILESO[C@@H]1Cc2cc(OC(F)(F)F)ccc2N[C@H](c2ccco2)C1
InChIInChI=1S/C15H14F3NO3/c16-15(17,18)22-11-3-4-12-9(7-11)6-10(20)8-13(19-12)14-2-1-5-21-14/h1-5,7,10,13,19-20H,6,8H2/t10-,13+/m1/s1
InChIKeyXBTCKGFYJDGXOC-MFKMUULPSA-N
MW313.28 g/mol
LogP3.64
Rot. Bonds2

About (2S,4R)-2-(furan-2-yl)-7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol

(2S,4R)-2-(furan-2-yl)-7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (PubChem CID 118712892) has the molecular formula C15H14F3NO3 and a molecular weight of 313.28 g/mol. Its IUPAC name is (2S,4R)-2-(furan-2-yl)-7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol.

Molecular Properties

Compound Name(2S,4R)-2-(furan-2-yl)-7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
PubChem CID118712892
Molecular FormulaC15H14F3NO3
Molecular Weight313.28 g/mol
Exact Mass313.09
IUPAC Name(2S,4R)-2-(furan-2-yl)-7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
SMILESO[C@@H]1Cc2cc(OC(F)(F)F)ccc2N[C@H](c2ccco2)C1
InChIInChI=1S/C15H14F3NO3/c16-15(17,18)22-11-3-4-12-9(7-11)6-10(20)8-13(19-12)14-2-1-5-21-14/h1-5,7,10,13,19-20H,6,8H2/t10-,13+/m1/s1
InChIKeyXBTCKGFYJDGXOC-MFKMUULPSA-N
XLogP3.64
TPSA54.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (2S,4R)-2-(furan-2-yl)-7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol with MolForge

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Launch Full Analysis

Related Compounds

4-Furan-2-yl-2,3,3a,4,5,9b-hexahydro-furo[3,2-c]quinoline
CID 3154540
4-Furan-2-yl-8-methoxy-2,3,3a,4,5,9b-hexahydro-furo[3,2-c]quinoline
CID 2942910
8-Fluoro-4-(2-furyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 664607
(2S,4R)-2-(furan-2-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
CID 118712888
(2S,4R)-2-(5-methylfuran-2-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
CID 118712889
(2S,4R)-7-fluoro-2-(5-methylfuran-2-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
CID 118712891
(2S,4R)-2-(5-methylfuran-2-yl)-7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
CID 118712893
(2S,4R)-7-fluoro-2-(furan-3-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
CID 118712894
(2S,4R)-2-(furan-3-yl)-7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
CID 118712895
2,2,2-Trifluoro-1-[4-fluoro-2-(furan-2-ylmethylamino)phenyl]ethanol
CID 155439060
2,2,2-Trifluoro-1-[2-(furan-2-ylmethylamino)-4-methoxyphenyl]ethanol
CID 155451949
(9R,11S)-11-(furan-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 118712870

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(furan-2-yl)-7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol?
The IUPAC name of (2S,4R)-2-(furan-2-yl)-7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (CID 118712892) is (2S,4R)-2-(furan-2-yl)-7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol.
What is the SMILES notation for (2S,4R)-2-(furan-2-yl)-7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol?
The canonical SMILES for (2S,4R)-2-(furan-2-yl)-7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol is O[C@@H]1Cc2cc(OC(F)(F)F)ccc2N[C@H](c2ccco2)C1.
What is the InChIKey of (2S,4R)-2-(furan-2-yl)-7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol?
The InChIKey is XBTCKGFYJDGXOC-MFKMUULPSA-N. The full InChI is InChI=1S/C15H14F3NO3/c16-15(17,18)22-11-3-4-12-9(7-11)6-10(20)8-13(19-12)14-2-1-5-21-14/h1-5,7,10,13,19-20H,6,8H2/t10-,13+/m1/s1.
What are the key properties of (2S,4R)-2-(furan-2-yl)-7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol?
(2S,4R)-2-(furan-2-yl)-7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol has a molecular weight of 313.28 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-(furan-2-yl)-7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol is sourced from PubChem (CID 118712892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).