1-(fluoromethyl)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline

C17H18FNO — CID 156774961

IUPAC1-(fluoromethyl)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(N2CCc3ccccc3C2CF)cc1
InChIInChI=1S/C17H18FNO/c1-20-15-8-6-14(7-9-15)19-11-10-13-4-2-3-5-16(13)17(19)12-18/h2-9,17H,10-12H2,1H3
InChIKeyCPDNOPPCPOJRJD-UHFFFAOYSA-N
MW271.34 g/mol
LogP3.77
Rot. Bonds3

About 1-(fluoromethyl)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline

1-(fluoromethyl)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 156774961) has the molecular formula C17H18FNO and a molecular weight of 271.34 g/mol. Its IUPAC name is 1-(fluoromethyl)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-(fluoromethyl)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline
PubChem CID156774961
Molecular FormulaC17H18FNO
Molecular Weight271.34 g/mol
Exact Mass271.14
IUPAC Name1-(fluoromethyl)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(N2CCc3ccccc3C2CF)cc1
InChIInChI=1S/C17H18FNO/c1-20-15-8-6-14(7-9-15)19-11-10-13-4-2-3-5-16(13)17(19)12-18/h2-9,17H,10-12H2,1H3
InChIKeyCPDNOPPCPOJRJD-UHFFFAOYSA-N
XLogP3.77
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(fluoromethyl)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-(fluoromethyl)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline (CID 156774961) is 1-(fluoromethyl)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-(fluoromethyl)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-(fluoromethyl)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline is COc1ccc(N2CCc3ccccc3C2CF)cc1.
What is the InChIKey of 1-(fluoromethyl)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is CPDNOPPCPOJRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO/c1-20-15-8-6-14(7-9-15)19-11-10-13-4-2-3-5-16(13)17(19)12-18/h2-9,17H,10-12H2,1H3.
What are the key properties of 1-(fluoromethyl)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline?
1-(fluoromethyl)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 271.34 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(fluoromethyl)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 156774961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).