1-(4-bromophenyl)-1-(difluoromethyl)-2-(2-fluoro-2-methylpropyl)-6-methyl-3,4-dihydroisoquinoline;carbon dioxide

C22H23BrF3NO2 — CID 162014888

IUPAC1-(4-bromophenyl)-1-(difluoromethyl)-2-(2-fluoro-2-methylpropyl)-6-methyl-3,4-dihydroisoquinoline;carbon dioxide
SMILESCc1ccc2c(c1)CCN(CC(C)(C)F)C2(c1ccc(Br)cc1)C(F)F.O=C=O
InChIInChI=1S/C21H23BrF3N.CO2/c1-14-4-9-18-15(12-14)10-11-26(13-20(2,3)25)21(18,19(23)24)16-5-7-17(22)8-6-16;2-1-3/h4-9,12,19H,10-11,13H2,1-3H3;
InChIKeyYTYXYRISALMZPO-UHFFFAOYSA-N
MW470.33 g/mol
LogP5.29
Rot. Bonds4

About 1-(4-bromophenyl)-1-(difluoromethyl)-2-(2-fluoro-2-methylpropyl)-6-methyl-3,4-dihydroisoquinoline;carbon dioxide

1-(4-bromophenyl)-1-(difluoromethyl)-2-(2-fluoro-2-methylpropyl)-6-methyl-3,4-dihydroisoquinoline;carbon dioxide (PubChem CID 162014888) has the molecular formula C22H23BrF3NO2 and a molecular weight of 470.33 g/mol. Its IUPAC name is 1-(4-bromophenyl)-1-(difluoromethyl)-2-(2-fluoro-2-methylpropyl)-6-methyl-3,4-dihydroisoquinoline;carbon dioxide.

Molecular Properties

Compound Name1-(4-bromophenyl)-1-(difluoromethyl)-2-(2-fluoro-2-methylpropyl)-6-methyl-3,4-dihydroisoquinoline;carbon dioxide
PubChem CID162014888
Molecular FormulaC22H23BrF3NO2
Molecular Weight470.33 g/mol
Exact Mass469.09
IUPAC Name1-(4-bromophenyl)-1-(difluoromethyl)-2-(2-fluoro-2-methylpropyl)-6-methyl-3,4-dihydroisoquinoline;carbon dioxide
SMILESCc1ccc2c(c1)CCN(CC(C)(C)F)C2(c1ccc(Br)cc1)C(F)F.O=C=O
InChIInChI=1S/C21H23BrF3N.CO2/c1-14-4-9-18-15(12-14)10-11-26(13-20(2,3)25)21(18,19(23)24)16-5-7-17(22)8-6-16;2-1-3/h4-9,12,19H,10-11,13H2,1-3H3;
InChIKeyYTYXYRISALMZPO-UHFFFAOYSA-N
XLogP5.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.33
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 5-(2-bromo-4-(trifluoromethyl)phenyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 89815629
[(2R)-2-(4-bromophenyl)-1,1,1-trifluoropropan-2-yl]-[(1S)-1-naphthalen-1-ylethyl]carbamic acid
CID 130274699
[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-[(1S)-1-naphthalen-1-ylethyl]carbamic acid
CID 130274725
[(2S)-2-(4-bromophenyl)-1,1,1-trifluoropropan-2-yl]-[(1S)-1-naphthalen-1-ylethyl]carbamic acid
CID 130276567
6-bromo-1-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
CID 132002132
1-(4-Bromophenyl)-1-(1,1-difluoropropyl)-2-(2-fluoro-2-methylpropyl)-6-methyl-3,4-dihydroisoquinoline
CID 132099487
1-(4-Bromophenyl)-1-(difluoromethyl)-2-(2-fluoro-2-methylpropyl)-6-methyl-3,4-dihydroisoquinoline
CID 132099488
[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-[(1S)-1-naphthalen-1-ylethyl]carbamic acid
CID 137351354
[1-(4-Bromophenyl)-2,2,2-trifluoroethyl]-(1-naphthalen-1-ylethyl)carbamic acid
CID 137351355
N-[(4-bromophenyl)methyl]-1-[4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine
CID 137433360
1-(4-bromophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine
CID 137433407
N-[(4-bromo-2-fluorophenyl)methyl]-1-[4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine
CID 137433665

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-1-(difluoromethyl)-2-(2-fluoro-2-methylpropyl)-6-methyl-3,4-dihydroisoquinoline;carbon dioxide?
The IUPAC name of 1-(4-bromophenyl)-1-(difluoromethyl)-2-(2-fluoro-2-methylpropyl)-6-methyl-3,4-dihydroisoquinoline;carbon dioxide (CID 162014888) is 1-(4-bromophenyl)-1-(difluoromethyl)-2-(2-fluoro-2-methylpropyl)-6-methyl-3,4-dihydroisoquinoline;carbon dioxide.
What is the SMILES notation for 1-(4-bromophenyl)-1-(difluoromethyl)-2-(2-fluoro-2-methylpropyl)-6-methyl-3,4-dihydroisoquinoline;carbon dioxide?
The canonical SMILES for 1-(4-bromophenyl)-1-(difluoromethyl)-2-(2-fluoro-2-methylpropyl)-6-methyl-3,4-dihydroisoquinoline;carbon dioxide is Cc1ccc2c(c1)CCN(CC(C)(C)F)C2(c1ccc(Br)cc1)C(F)F.O=C=O.
What is the InChIKey of 1-(4-bromophenyl)-1-(difluoromethyl)-2-(2-fluoro-2-methylpropyl)-6-methyl-3,4-dihydroisoquinoline;carbon dioxide?
The InChIKey is YTYXYRISALMZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrF3N.CO2/c1-14-4-9-18-15(12-14)10-11-26(13-20(2,3)25)21(18,19(23)24)16-5-7-17(22)8-6-16;2-1-3/h4-9,12,19H,10-11,13H2,1-3H3;.
What are the key properties of 1-(4-bromophenyl)-1-(difluoromethyl)-2-(2-fluoro-2-methylpropyl)-6-methyl-3,4-dihydroisoquinoline;carbon dioxide?
1-(4-bromophenyl)-1-(difluoromethyl)-2-(2-fluoro-2-methylpropyl)-6-methyl-3,4-dihydroisoquinoline;carbon dioxide has a molecular weight of 470.33 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-1-(difluoromethyl)-2-(2-fluoro-2-methylpropyl)-6-methyl-3,4-dihydroisoquinoline;carbon dioxide is sourced from PubChem (CID 162014888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).