8-bromo-5-(difluoromethyl)-3-methyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline

C15H16BrF2N — CID 155583889

IUPAC8-bromo-5-(difluoromethyl)-3-methyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline
SMILESCN1CCC2=C(C1)C(C(F)F)Cc1cc(Br)ccc12
InChIInChI=1S/C15H16BrF2N/c1-19-5-4-12-11-3-2-10(16)6-9(11)7-13(15(17)18)14(12)8-19/h2-3,6,13,15H,4-5,7-8H2,1H3
InChIKeyUJAGYJKKNADMMW-UHFFFAOYSA-N
MW328.20 g/mol
LogP3.98
Rot. Bonds1

About 8-bromo-5-(difluoromethyl)-3-methyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline

8-bromo-5-(difluoromethyl)-3-methyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline (PubChem CID 155583889) has the molecular formula C15H16BrF2N and a molecular weight of 328.20 g/mol. Its IUPAC name is 8-bromo-5-(difluoromethyl)-3-methyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline.

Molecular Properties

Compound Name8-bromo-5-(difluoromethyl)-3-methyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline
PubChem CID155583889
Molecular FormulaC15H16BrF2N
Molecular Weight328.20 g/mol
Exact Mass327.04
IUPAC Name8-bromo-5-(difluoromethyl)-3-methyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline
SMILESCN1CCC2=C(C1)C(C(F)F)Cc1cc(Br)ccc12
InChIInChI=1S/C15H16BrF2N/c1-19-5-4-12-11-3-2-10(16)6-9(11)7-13(15(17)18)14(12)8-19/h2-3,6,13,15H,4-5,7-8H2,1H3
InChIKeyUJAGYJKKNADMMW-UHFFFAOYSA-N
XLogP3.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(3-Bromo-dibenzo[a,d]cyclohepten-5-ylidene)-1-methyl-piperidine
CID 23343659
5-bromo-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
CID 138982108
5-bromo-2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinoline
CID 138982389
5-Bromo-2-(2,2-difluoropropyl)-1,2,3,4-tetrahydroisoquinoline
CID 58317935
7-bromo-4-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 66789019
4-(3-Bromo-2-ethyl-5-fluorophenyl)-1-methylpiperidine
CID 69939602
7-Bromo-6-fluoro-2-methyl-1,2,3,4-tetrahydroisoquinoline
CID 84704300
4-(4-Bromophenyl)-1-(2,2,2-trifluoroethyl)piperidine
CID 86692008
(4-Bromo-2-trifluoromethyl-benzyl)-dimethyl-amine
CID 117219344
1-(4-bromo-2-methylphenyl)-2,2,2-trifluoro-N,N-dimethylethanamine
CID 122530595
6-bromo-2-[(2-fluoro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 126573105
6-bromo-1-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
CID 132002132

Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-(difluoromethyl)-3-methyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline?
The IUPAC name of 8-bromo-5-(difluoromethyl)-3-methyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline (CID 155583889) is 8-bromo-5-(difluoromethyl)-3-methyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline.
What is the SMILES notation for 8-bromo-5-(difluoromethyl)-3-methyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline?
The canonical SMILES for 8-bromo-5-(difluoromethyl)-3-methyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline is CN1CCC2=C(C1)C(C(F)F)Cc1cc(Br)ccc12.
What is the InChIKey of 8-bromo-5-(difluoromethyl)-3-methyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline?
The InChIKey is UJAGYJKKNADMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrF2N/c1-19-5-4-12-11-3-2-10(16)6-9(11)7-13(15(17)18)14(12)8-19/h2-3,6,13,15H,4-5,7-8H2,1H3.
What are the key properties of 8-bromo-5-(difluoromethyl)-3-methyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline?
8-bromo-5-(difluoromethyl)-3-methyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline has a molecular weight of 328.20 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-5-(difluoromethyl)-3-methyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline is sourced from PubChem (CID 155583889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).