[2-chloro-4-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methanol

C16H15ClFNO — CID 155809850

IUPAC[2-chloro-4-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methanol
SMILESOCc1ccc(N2CCc3cccc(F)c3C2)cc1Cl
InChIInChI=1S/C16H15ClFNO/c17-15-8-13(5-4-12(15)10-20)19-7-6-11-2-1-3-16(18)14(11)9-19/h1-5,8,20H,6-7,9-10H2
InChIKeyJIEPRXXJEWVKGW-UHFFFAOYSA-N
MW291.75 g/mol
LogP3.53
Rot. Bonds2

About [2-chloro-4-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methanol

[2-chloro-4-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methanol (PubChem CID 155809850) has the molecular formula C16H15ClFNO and a molecular weight of 291.75 g/mol. Its IUPAC name is [2-chloro-4-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methanol.

Molecular Properties

Compound Name[2-chloro-4-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methanol
PubChem CID155809850
Molecular FormulaC16H15ClFNO
Molecular Weight291.75 g/mol
Exact Mass291.08
IUPAC Name[2-chloro-4-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methanol
SMILESOCc1ccc(N2CCc3cccc(F)c3C2)cc1Cl
InChIInChI=1S/C16H15ClFNO/c17-15-8-13(5-4-12(15)10-20)19-7-6-11-2-1-3-16(18)14(11)9-19/h1-5,8,20H,6-7,9-10H2
InChIKeyJIEPRXXJEWVKGW-UHFFFAOYSA-N
XLogP3.53
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.75
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methanol?
The IUPAC name of [2-chloro-4-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methanol (CID 155809850) is [2-chloro-4-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methanol.
What is the SMILES notation for [2-chloro-4-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methanol?
The canonical SMILES for [2-chloro-4-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methanol is OCc1ccc(N2CCc3cccc(F)c3C2)cc1Cl.
What is the InChIKey of [2-chloro-4-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methanol?
The InChIKey is JIEPRXXJEWVKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO/c17-15-8-13(5-4-12(15)10-20)19-7-6-11-2-1-3-16(18)14(11)9-19/h1-5,8,20H,6-7,9-10H2.
What are the key properties of [2-chloro-4-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methanol?
[2-chloro-4-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methanol has a molecular weight of 291.75 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methanol is sourced from PubChem (CID 155809850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).