N-[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,2,2-trifluoroacetamide

C15H18BrF3N2O — CID 54091203

IUPACN-[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCCCCN1CCc2cc(Br)ccc2C1)C(F)(F)F
InChIInChI=1S/C15H18BrF3N2O/c16-13-4-3-12-10-21(8-5-11(12)9-13)7-2-1-6-20-14(22)15(17,18)19/h3-4,9H,1-2,5-8,10H2,(H,20,22)
InChIKeyMTZKUEHZMZXPMY-UHFFFAOYSA-N
MW379.22 g/mol
LogP3.27
Rot. Bonds5

About N-[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,2,2-trifluoroacetamide

N-[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,2,2-trifluoroacetamide (PubChem CID 54091203) has the molecular formula C15H18BrF3N2O and a molecular weight of 379.22 g/mol. Its IUPAC name is N-[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,2,2-trifluoroacetamide
PubChem CID54091203
Molecular FormulaC15H18BrF3N2O
Molecular Weight379.22 g/mol
Exact Mass378.06
IUPAC NameN-[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCCCCN1CCc2cc(Br)ccc2C1)C(F)(F)F
InChIInChI=1S/C15H18BrF3N2O/c16-13-4-3-12-10-21(8-5-11(12)9-13)7-2-1-6-20-14(22)15(17,18)19/h3-4,9H,1-2,5-8,10H2,(H,20,22)
InChIKeyMTZKUEHZMZXPMY-UHFFFAOYSA-N
XLogP3.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.22
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-Bromo-1,2,3,4-tetrahydroisoquinoline
CID 10729255
6-Bromo-1,2,3,4-tetrahydroisoquinoline
CID 15885183
3-Trifluoromethyl-7-bromo-1,2,3,4-tetrahydroisoquinoline
CID 10401405
7-Bromo-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline
CID 10514405
(R)-7-Bromo-3-fluoromethyl-1,2,3,4-tetrahydro-isoquinoline
CID 10610273
(S)-7-Bromo-3-fluoromethyl-1,2,3,4-tetrahydro-isoquinoline
CID 10776652
7-Bromo-3-difluoromethyl-1,2,3,4-tetrahydro-isoquinoline
CID 11500379
N-[1-[4-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide
CID 118940228
N-[(1S)-1-[4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide
CID 118940421
1-(7-Bromo-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
CID 16750376
6-Bromo-8-fluoro-1,2,3,4-tetrahydroisoquinoline
CID 64387136
7-Bromo-6-fluoro-1,2,3,4-tetrahydroisoquinoline hydrochloride
CID 67435406

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,2,2-trifluoroacetamide (CID 54091203) is N-[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,2,2-trifluoroacetamide is O=C(NCCCCN1CCc2cc(Br)ccc2C1)C(F)(F)F.
What is the InChIKey of N-[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,2,2-trifluoroacetamide?
The InChIKey is MTZKUEHZMZXPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF3N2O/c16-13-4-3-12-10-21(8-5-11(12)9-13)7-2-1-6-20-14(22)15(17,18)19/h3-4,9H,1-2,5-8,10H2,(H,20,22).
What are the key properties of N-[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,2,2-trifluoroacetamide?
N-[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,2,2-trifluoroacetamide has a molecular weight of 379.22 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 54091203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).