2-[4-(4-fluorophenyl)butyl]-3,4-dihydro-1H-isoquinoline;hydrochloride

C19H23ClFN — CID 127052757

IUPAC2-[4-(4-fluorophenyl)butyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCl.Fc1ccc(CCCCN2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H22FN.ClH/c20-19-10-8-16(9-11-19)5-3-4-13-21-14-12-17-6-1-2-7-18(17)15-21;/h1-2,6-11H,3-5,12-15H2;1H
InChIKeyABCIREFWVKRPQQ-UHFFFAOYSA-N
MW319.85 g/mol
LogP4.63
Rot. Bonds5

About 2-[4-(4-fluorophenyl)butyl]-3,4-dihydro-1H-isoquinoline;hydrochloride

2-[4-(4-fluorophenyl)butyl]-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 127052757) has the molecular formula C19H23ClFN and a molecular weight of 319.85 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)butyl]-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)butyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID127052757
Molecular FormulaC19H23ClFN
Molecular Weight319.85 g/mol
Exact Mass319.15
IUPAC Name2-[4-(4-fluorophenyl)butyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCl.Fc1ccc(CCCCN2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H22FN.ClH/c20-19-10-8-16(9-11-19)5-3-4-13-21-14-12-17-6-1-2-7-18(17)15-21;/h1-2,6-11H,3-5,12-15H2;1H
InChIKeyABCIREFWVKRPQQ-UHFFFAOYSA-N
XLogP4.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.85
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Phencyclidine
CID 6468
1-Benzyl-1,2,3,4-Tetrahydroisoquinoline
CID 98468
Phencyclidine Hydrochloride
CID 9795678
2-Methyl-1,2,3,4-tetrahydroisoquinoline
CID 15362
1-Benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline
CID 440630
Diphenidine
CID 206666
3,4-Dihydro-1'-(phenylmethyl)spiro(naphthalene-1(2H),4'-piperidine)
CID 125328
Mcn 4612
CID 135949
1-Benzyl-4-(3-phenylpropyl)piperazine
CID 2845719
L-687,384 hydrochloride
CID 11957591
6-Phenyl-1,2,3,5,6,10b-hexahydro-pyrrolo[2,1-a]isoquinoline
CID 13202963
1'-benzylspiro[2,4-dihydro-1H-naphthalene-3,4'-piperidine]
CID 45487178

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)butyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of 2-[4-(4-fluorophenyl)butyl]-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 127052757) is 2-[4-(4-fluorophenyl)butyl]-3,4-dihydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for 2-[4-(4-fluorophenyl)butyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for 2-[4-(4-fluorophenyl)butyl]-3,4-dihydro-1H-isoquinoline;hydrochloride is Cl.Fc1ccc(CCCCN2CCc3ccccc3C2)cc1.
What is the InChIKey of 2-[4-(4-fluorophenyl)butyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is ABCIREFWVKRPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN.ClH/c20-19-10-8-16(9-11-19)5-3-4-13-21-14-12-17-6-1-2-7-18(17)15-21;/h1-2,6-11H,3-5,12-15H2;1H.
What are the key properties of 2-[4-(4-fluorophenyl)butyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
2-[4-(4-fluorophenyl)butyl]-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 319.85 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)butyl]-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 127052757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).