(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-chloro-6-fluorophenyl)methanone

C16H19ClFNO2 — CID 81100147

IUPAC(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-chloro-6-fluorophenyl)methanone
SMILESO=C(c1c(F)cccc1Cl)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C16H19ClFNO2/c17-12-5-3-6-13(18)14(12)15(20)19-9-8-16(21)7-2-1-4-11(16)10-19/h3,5-6,11,21H,1-2,4,7-10H2
InChIKeyHGZAVOAYETXFCO-UHFFFAOYSA-N
MW311.78 g/mol
LogP3.25
Rot. Bonds1

About (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-chloro-6-fluorophenyl)methanone

(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-chloro-6-fluorophenyl)methanone (PubChem CID 81100147) has the molecular formula C16H19ClFNO2 and a molecular weight of 311.78 g/mol. Its IUPAC name is (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-chloro-6-fluorophenyl)methanone.

Molecular Properties

Compound Name(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-chloro-6-fluorophenyl)methanone
PubChem CID81100147
Molecular FormulaC16H19ClFNO2
Molecular Weight311.78 g/mol
Exact Mass311.11
IUPAC Name(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-chloro-6-fluorophenyl)methanone
SMILESO=C(c1c(F)cccc1Cl)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C16H19ClFNO2/c17-12-5-3-6-13(18)14(12)15(20)19-9-8-16(21)7-2-1-4-11(16)10-19/h3,5-6,11,21H,1-2,4,7-10H2
InChIKeyHGZAVOAYETXFCO-UHFFFAOYSA-N
XLogP3.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.78
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-chloro-6-fluorophenyl)methanone with MolForge

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Related Compounds

(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-amino-3-fluorophenyl)methanone
CID 81108766
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2,4-dichlorophenyl)methanone
CID 81100338
(2-chloro-6-fluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 17217403
(2-chloro-6-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 110749738
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-chloro-3-pyridinyl)methanone
CID 81103131
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-chloro-2-pyridinyl)methanone
CID 81098091
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-chloro-3-pyridinyl)methanone
CID 81232865
(2-chloro-6-fluorophenyl)-(4,4-difluoropiperidin-1-yl)methanone
CID 139023381
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-bromo-2-fluorophenyl)methanone
CID 81099676
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-bromo-5-fluorophenyl)methanone
CID 81095979
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-fluoro-2-hydroxyphenyl)methanone
CID 115299183
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[3-(chloromethyl)phenyl]methanone
CID 81096860

Frequently Asked Questions

What is the IUPAC name of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-chloro-6-fluorophenyl)methanone?
The IUPAC name of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-chloro-6-fluorophenyl)methanone (CID 81100147) is (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-chloro-6-fluorophenyl)methanone.
What is the SMILES notation for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-chloro-6-fluorophenyl)methanone?
The canonical SMILES for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-chloro-6-fluorophenyl)methanone is O=C(c1c(F)cccc1Cl)N1CCC2(O)CCCCC2C1.
What is the InChIKey of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-chloro-6-fluorophenyl)methanone?
The InChIKey is HGZAVOAYETXFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFNO2/c17-12-5-3-6-13(18)14(12)15(20)19-9-8-16(21)7-2-1-4-11(16)10-19/h3,5-6,11,21H,1-2,4,7-10H2.
What are the key properties of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-chloro-6-fluorophenyl)methanone?
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-chloro-6-fluorophenyl)methanone has a molecular weight of 311.78 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-chloro-6-fluorophenyl)methanone is sourced from PubChem (CID 81100147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).