6-bromo-1-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline;ethane

C20H23BrF3N — CID 145380060

IUPAC6-bromo-1-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline;ethane
SMILESCC.Cc1ccc(C2c3ccc(Br)cc3CCN2CC(F)(F)F)cc1
InChIInChI=1S/C18H17BrF3N.C2H6/c1-12-2-4-13(5-3-12)17-16-7-6-15(19)10-14(16)8-9-23(17)11-18(20,21)22;1-2/h2-7,10,17H,8-9,11H2,1H3;1-2H3
InChIKeyPHRPDVLSOSIDPT-UHFFFAOYSA-N
MW414.31 g/mol
LogP6.29
Rot. Bonds2

About 6-bromo-1-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline;ethane

6-bromo-1-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline;ethane (PubChem CID 145380060) has the molecular formula C20H23BrF3N and a molecular weight of 414.31 g/mol. Its IUPAC name is 6-bromo-1-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline;ethane.

Molecular Properties

Compound Name6-bromo-1-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline;ethane
PubChem CID145380060
Molecular FormulaC20H23BrF3N
Molecular Weight414.31 g/mol
Exact Mass413.10
IUPAC Name6-bromo-1-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline;ethane
SMILESCC.Cc1ccc(C2c3ccc(Br)cc3CCN2CC(F)(F)F)cc1
InChIInChI=1S/C18H17BrF3N.C2H6/c1-12-2-4-13(5-3-12)17-16-7-6-15(19)10-14(16)8-9-23(17)11-18(20,21)22;1-2/h2-7,10,17H,8-9,11H2,1H3;1-2H3
InChIKeyPHRPDVLSOSIDPT-UHFFFAOYSA-N
XLogP6.29
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.31
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 6-bromo-1-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline;ethane with MolForge

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Related Compounds

3-Trifluoromethyl-7-bromo-1,2,3,4-tetrahydroisoquinoline
CID 10401405
7-Bromo-3-difluoromethyl-1,2,3,4-tetrahydro-isoquinoline
CID 11500379
(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
4-Bromo-17-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene
CID 15650258
(1S,9S,16R)-4,13-dibromo-17-(cyclopropylmethyl)-16-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 122197495
Cambridge id 5259116
CID 791409
(3R)-7-bromo-3-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
CID 44265866
(3S)-7-bromo-3-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
CID 44363142
1-benzyl-2-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
CID 178299627
5-bromo-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
CID 138982108
Cambridge id 5267370
CID 1377227
2-[(4-bromophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 22200134

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline;ethane?
The IUPAC name of 6-bromo-1-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline;ethane (CID 145380060) is 6-bromo-1-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline;ethane.
What is the SMILES notation for 6-bromo-1-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline;ethane?
The canonical SMILES for 6-bromo-1-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline;ethane is CC.Cc1ccc(C2c3ccc(Br)cc3CCN2CC(F)(F)F)cc1.
What is the InChIKey of 6-bromo-1-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline;ethane?
The InChIKey is PHRPDVLSOSIDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF3N.C2H6/c1-12-2-4-13(5-3-12)17-16-7-6-15(19)10-14(16)8-9-23(17)11-18(20,21)22;1-2/h2-7,10,17H,8-9,11H2,1H3;1-2H3.
What are the key properties of 6-bromo-1-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline;ethane?
6-bromo-1-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline;ethane has a molecular weight of 414.31 g/mol, XLogP of 6.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline;ethane is sourced from PubChem (CID 145380060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).