2-[4-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C19H16BrF6NO — CID 90013554

IUPAC2-[4-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(c1ccc(CN2CCCc3cc(Br)ccc32)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H16BrF6NO/c20-15-7-8-16-13(10-15)2-1-9-27(16)11-12-3-5-14(6-4-12)17(28,18(21,22)23)19(24,25)26/h3-8,10,28H,1-2,9,11H2
InChIKeyIRGSQOBWRDYOSG-UHFFFAOYSA-N
MW468.24 g/mol
LogP5.71
Rot. Bonds3

About 2-[4-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 90013554) has the molecular formula C19H16BrF6NO and a molecular weight of 468.24 g/mol. Its IUPAC name is 2-[4-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID90013554
Molecular FormulaC19H16BrF6NO
Molecular Weight468.24 g/mol
Exact Mass467.03
IUPAC Name2-[4-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(c1ccc(CN2CCCc3cc(Br)ccc32)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H16BrF6NO/c20-15-7-8-16-13(10-15)2-1-9-27(16)11-12-3-5-14(6-4-12)17(28,18(21,22)23)19(24,25)26/h3-8,10,28H,1-2,9,11H2
InChIKeyIRGSQOBWRDYOSG-UHFFFAOYSA-N
XLogP5.71
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.24
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 90013554) is 2-[4-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is OC(c1ccc(CN2CCCc3cc(Br)ccc32)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[4-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is IRGSQOBWRDYOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF6NO/c20-15-7-8-16-13(10-15)2-1-9-27(16)11-12-3-5-14(6-4-12)17(28,18(21,22)23)19(24,25)26/h3-8,10,28H,1-2,9,11H2.
What are the key properties of 2-[4-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 468.24 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 90013554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).