1-bromo-2-iodo-4-(trifluoromethyl)benzene;5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]isoquinoline;5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene

C52H44BrF9IN — CID 162208557

IUPAC1-bromo-2-iodo-4-(trifluoromethyl)benzene;5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]isoquinoline;5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene
SMILESFC(F)(F)c1ccc(-c2cccc3c2CCCC3)c(C2=CCCCC2)c1.FC(F)(F)c1ccc(-c2cccc3cnccc23)c(C2=CCCCC2)c1.FC(F)(F)c1ccc(Br)c(I)c1
InChIInChI=1S/C23H23F3.C22H18F3N.C7H3BrF3I/c24-23(25,26)18-13-14-21(22(15-18)17-7-2-1-3-8-17)20-12-6-10-16-9-4-5-11-19(16)20;23-22(24,25)17-9-10-20(21(13-17)15-5-2-1-3-6-15)19-8-4-7-16-14-26-12-11-18(16)19;8-5-2-1-4(3-6(5)12)7(9,10)11/h6-7,10,12-15H,1-5,8-9,11H2;4-5,7-14H,1-3,6H2;1-3H
InChIKeyZSNLDTVLZGLUTH-UHFFFAOYSA-N
MW1060.72 g/mol
LogP18.16
Rot. Bonds4

About 1-bromo-2-iodo-4-(trifluoromethyl)benzene;5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]isoquinoline;5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene

1-bromo-2-iodo-4-(trifluoromethyl)benzene;5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]isoquinoline;5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 162208557) has the molecular formula C52H44BrF9IN and a molecular weight of 1060.72 g/mol. Its IUPAC name is 1-bromo-2-iodo-4-(trifluoromethyl)benzene;5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]isoquinoline;5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name1-bromo-2-iodo-4-(trifluoromethyl)benzene;5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]isoquinoline;5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene
PubChem CID162208557
Molecular FormulaC52H44BrF9IN
Molecular Weight1060.72 g/mol
Exact Mass1059.16
IUPAC Name1-bromo-2-iodo-4-(trifluoromethyl)benzene;5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]isoquinoline;5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene
SMILESFC(F)(F)c1ccc(-c2cccc3c2CCCC3)c(C2=CCCCC2)c1.FC(F)(F)c1ccc(-c2cccc3cnccc23)c(C2=CCCCC2)c1.FC(F)(F)c1ccc(Br)c(I)c1
InChIInChI=1S/C23H23F3.C22H18F3N.C7H3BrF3I/c24-23(25,26)18-13-14-21(22(15-18)17-7-2-1-3-8-17)20-12-6-10-16-9-4-5-11-19(16)20;23-22(24,25)17-9-10-20(21(13-17)15-5-2-1-3-6-15)19-8-4-7-16-14-26-12-11-18(16)19;8-5-2-1-4(3-6(5)12)7(9,10)11/h6-7,10,12-15H,1-5,8-9,11H2;4-5,7-14H,1-3,6H2;1-3H
InChIKeyZSNLDTVLZGLUTH-UHFFFAOYSA-N
XLogP18.16
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001060.72
LogP ≤ 518.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-iodo-4-(trifluoromethyl)benzene;5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]isoquinoline;5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 1-bromo-2-iodo-4-(trifluoromethyl)benzene;5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]isoquinoline;5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene (CID 162208557) is 1-bromo-2-iodo-4-(trifluoromethyl)benzene;5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]isoquinoline;5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 1-bromo-2-iodo-4-(trifluoromethyl)benzene;5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]isoquinoline;5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 1-bromo-2-iodo-4-(trifluoromethyl)benzene;5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]isoquinoline;5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene is FC(F)(F)c1ccc(-c2cccc3c2CCCC3)c(C2=CCCCC2)c1.FC(F)(F)c1ccc(-c2cccc3cnccc23)c(C2=CCCCC2)c1.FC(F)(F)c1ccc(Br)c(I)c1.
What is the InChIKey of 1-bromo-2-iodo-4-(trifluoromethyl)benzene;5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]isoquinoline;5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is ZSNLDTVLZGLUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3.C22H18F3N.C7H3BrF3I/c24-23(25,26)18-13-14-21(22(15-18)17-7-2-1-3-8-17)20-12-6-10-16-9-4-5-11-19(16)20;23-22(24,25)17-9-10-20(21(13-17)15-5-2-1-3-6-15)19-8-4-7-16-14-26-12-11-18(16)19;8-5-2-1-4(3-6(5)12)7(9,10)11/h6-7,10,12-15H,1-5,8-9,11H2;4-5,7-14H,1-3,6H2;1-3H.
What are the key properties of 1-bromo-2-iodo-4-(trifluoromethyl)benzene;5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]isoquinoline;5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene?
1-bromo-2-iodo-4-(trifluoromethyl)benzene;5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]isoquinoline;5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 1060.72 g/mol, XLogP of 18.16, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-iodo-4-(trifluoromethyl)benzene;5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]isoquinoline;5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 162208557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).