7-bromo-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-amine

C24H18BrF3N2O — CID 156785628

IUPAC7-bromo-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-amine
SMILESCOc1ccc(CNc2ncc(-c3ccc(C(F)(F)F)cc3)c3ccc(Br)cc23)cc1
InChIInChI=1S/C24H18BrF3N2O/c1-31-19-9-2-15(3-10-19)13-29-23-21-12-18(25)8-11-20(21)22(14-30-23)16-4-6-17(7-5-16)24(26,27)28/h2-12,14H,13H2,1H3,(H,29,30)
InChIKeyVOAVEIGLLSVGMP-UHFFFAOYSA-N
MW487.32 g/mol
LogP7.30
Rot. Bonds5

About 7-bromo-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-amine

7-bromo-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-amine (PubChem CID 156785628) has the molecular formula C24H18BrF3N2O and a molecular weight of 487.32 g/mol. Its IUPAC name is 7-bromo-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-amine.

Molecular Properties

Compound Name7-bromo-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-amine
PubChem CID156785628
Molecular FormulaC24H18BrF3N2O
Molecular Weight487.32 g/mol
Exact Mass486.06
IUPAC Name7-bromo-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-amine
SMILESCOc1ccc(CNc2ncc(-c3ccc(C(F)(F)F)cc3)c3ccc(Br)cc23)cc1
InChIInChI=1S/C24H18BrF3N2O/c1-31-19-9-2-15(3-10-19)13-29-23-21-12-18(25)8-11-20(21)22(14-30-23)16-4-6-17(7-5-16)24(26,27)28/h2-12,14H,13H2,1H3,(H,29,30)
InChIKeyVOAVEIGLLSVGMP-UHFFFAOYSA-N
XLogP7.30
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.32
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-7-trimethylsilylisoquinolin-3-amine
CID 71152103
4-[(4-Bromophenyl)methyl]-8-methoxy-3-piperidin-1-ylisoquinoline
CID 71151920
N-benzyl-5-(4-methoxyphenyl)-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridin-2-amine
CID 102189452
(5-Bromo-pyridin-2-yl)-(5'-isopropyl-2'-methoxy-4-trifluoromethyl-biphenyl-2-ylmethyl)-amine
CID 66602862
(3,5-Bis-trifluoromethyl-benzyl)-(5-bromo-pyridin-2-yl)-(5'-isopropyl-2'-methoxy-4-trifluoromethyl-biphenyl-2-ylmethyl)-amine
CID 86626914
3-{[(5-Bromo-pyridin-2-yl)-(5'-isopropyl-2'-methoxy-4-trifluoromethyl-biphenyl-2-ylmethyl)-amino]-methyl}-5-trifluoromethyl-benzonitrile
CID 86626916
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-N-[[2-(2-methoxyphenyl)-4-propan-2-yl-5-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
CID 87069645
6-bromo-7-(trifluoromethoxy)-N-tritylisoquinolin-1-amine
CID 89644258
1-Isoquinolinamine, 6-bromo-7-(trifluoromethoxy)-
CID 89644412
4-bromo-N-(4-cyclopropylisoquinolin-3-yl)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 118234706
1-(7-fluoroisoquinolin-1-yl)-N-[(4-methoxyphenyl)methyl]piperidin-4-amine
CID 121433064
N-(6-bromoisoquinolin-3-yl)-4-(difluoromethoxy)benzamide
CID 132077945

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-amine?
The IUPAC name of 7-bromo-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-amine (CID 156785628) is 7-bromo-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-amine.
What is the SMILES notation for 7-bromo-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-amine?
The canonical SMILES for 7-bromo-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-amine is COc1ccc(CNc2ncc(-c3ccc(C(F)(F)F)cc3)c3ccc(Br)cc23)cc1.
What is the InChIKey of 7-bromo-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-amine?
The InChIKey is VOAVEIGLLSVGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrF3N2O/c1-31-19-9-2-15(3-10-19)13-29-23-21-12-18(25)8-11-20(21)22(14-30-23)16-4-6-17(7-5-16)24(26,27)28/h2-12,14H,13H2,1H3,(H,29,30).
What are the key properties of 7-bromo-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-amine?
7-bromo-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-amine has a molecular weight of 487.32 g/mol, XLogP of 7.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-amine is sourced from PubChem (CID 156785628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).