4-chloro-2-[(1S)-6-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl]phenol

C15H13ClFNO — CID 96962536

IUPAC4-chloro-2-[(1S)-6-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl]phenol
SMILESOc1ccc(Cl)cc1[C@H]1NCCc2cc(F)ccc21
InChIInChI=1S/C15H13ClFNO/c16-10-1-4-14(19)13(8-10)15-12-3-2-11(17)7-9(12)5-6-18-15/h1-4,7-8,15,18-19H,5-6H2/t15-/m0/s1
InChIKeyIYSBVLKFCKZIKH-HNNXBMFYSA-N
MW277.73 g/mol
LogP3.42
Rot. Bonds1

About 4-chloro-2-[(1S)-6-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl]phenol

4-chloro-2-[(1S)-6-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl]phenol (PubChem CID 96962536) has the molecular formula C15H13ClFNO and a molecular weight of 277.73 g/mol. Its IUPAC name is 4-chloro-2-[(1S)-6-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl]phenol.

Molecular Properties

Compound Name4-chloro-2-[(1S)-6-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl]phenol
PubChem CID96962536
Molecular FormulaC15H13ClFNO
Molecular Weight277.73 g/mol
Exact Mass277.07
IUPAC Name4-chloro-2-[(1S)-6-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl]phenol
SMILESOc1ccc(Cl)cc1[C@H]1NCCc2cc(F)ccc21
InChIInChI=1S/C15H13ClFNO/c16-10-1-4-14(19)13(8-10)15-12-3-2-11(17)7-9(12)5-6-18-15/h1-4,7-8,15,18-19H,5-6H2/t15-/m0/s1
InChIKeyIYSBVLKFCKZIKH-HNNXBMFYSA-N
XLogP3.42
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.73
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(1S)-6-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl]phenol?
The IUPAC name of 4-chloro-2-[(1S)-6-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl]phenol (CID 96962536) is 4-chloro-2-[(1S)-6-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl]phenol.
What is the SMILES notation for 4-chloro-2-[(1S)-6-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl]phenol?
The canonical SMILES for 4-chloro-2-[(1S)-6-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl]phenol is Oc1ccc(Cl)cc1[C@H]1NCCc2cc(F)ccc21.
What is the InChIKey of 4-chloro-2-[(1S)-6-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl]phenol?
The InChIKey is IYSBVLKFCKZIKH-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H13ClFNO/c16-10-1-4-14(19)13(8-10)15-12-3-2-11(17)7-9(12)5-6-18-15/h1-4,7-8,15,18-19H,5-6H2/t15-/m0/s1.
What are the key properties of 4-chloro-2-[(1S)-6-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl]phenol?
4-chloro-2-[(1S)-6-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl]phenol has a molecular weight of 277.73 g/mol, XLogP of 3.42, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(1S)-6-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl]phenol is sourced from PubChem (CID 96962536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).