6-bromo-2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline

C17H17BrFN — CID 135206580

IUPAC6-bromo-2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(F)ccc1CN1CCc2cc(Br)ccc2C1
InChIInChI=1S/C17H17BrFN/c1-12-8-17(19)5-3-14(12)10-20-7-6-13-9-16(18)4-2-15(13)11-20/h2-5,8-9H,6-7,10-11H2,1H3
InChIKeyGJAMVBVMJBCYTR-UHFFFAOYSA-N
MW334.23 g/mol
LogP4.45
Rot. Bonds2

About 6-bromo-2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline

6-bromo-2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 135206580) has the molecular formula C17H17BrFN and a molecular weight of 334.23 g/mol. Its IUPAC name is 6-bromo-2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-bromo-2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID135206580
Molecular FormulaC17H17BrFN
Molecular Weight334.23 g/mol
Exact Mass333.05
IUPAC Name6-bromo-2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(F)ccc1CN1CCc2cc(Br)ccc2C1
InChIInChI=1S/C17H17BrFN/c1-12-8-17(19)5-3-14(12)10-20-7-6-13-9-16(18)4-2-15(13)11-20/h2-5,8-9H,6-7,10-11H2,1H3
InChIKeyGJAMVBVMJBCYTR-UHFFFAOYSA-N
XLogP4.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.23
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

7-Bromo-1,2,3,4-tetrahydroisoquinoline
CID 10729255
4-(3-Bromo-dibenzo[a,d]cyclohepten-5-ylidene)-1-methyl-piperidine
CID 23343659
7-Bromo-3-methyl-1,2,3,4-tetrahydroisoquinoline
CID 44405495
2-[4-(4-fluorophenyl)butyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 127052757
6-Bromo-1,2,3,4-tetrahydroisoquinoline
CID 15885183
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-fluoro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline
CID 71450609
(1S,9S,16R)-4,13-dibromo-16,17-dimethyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 122197496
2-(2-Fluorobenzyl)-1,2,3,4-tetrahydroisoquinoline
CID 4363558
5-Bromo-2-methyl-1,2,3,4-tetrahydroisoquinoline
CID 14528785

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-bromo-2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline (CID 135206580) is 6-bromo-2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-bromo-2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-bromo-2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline is Cc1cc(F)ccc1CN1CCc2cc(Br)ccc2C1.
What is the InChIKey of 6-bromo-2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is GJAMVBVMJBCYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN/c1-12-8-17(19)5-3-14(12)10-20-7-6-13-9-16(18)4-2-15(13)11-20/h2-5,8-9H,6-7,10-11H2,1H3.
What are the key properties of 6-bromo-2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
6-bromo-2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 334.23 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 135206580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).