2-[[3-bromo-7-(trifluoromethyl)quinolin-4-yl]amino]ethanol

C12H10BrF3N2O — CID 14209237

IUPAC2-[[3-bromo-7-(trifluoromethyl)quinolin-4-yl]amino]ethanol
SMILESOCCNc1c(Br)cnc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C12H10BrF3N2O/c13-9-6-18-10-5-7(12(14,15)16)1-2-8(10)11(9)17-3-4-19/h1-2,5-6,19H,3-4H2,(H,17,18)
InChIKeyKHRWEDLPPNPSBI-UHFFFAOYSA-N
MW335.12 g/mol
LogP3.42
Rot. Bonds3

About 2-[[3-bromo-7-(trifluoromethyl)quinolin-4-yl]amino]ethanol

2-[[3-bromo-7-(trifluoromethyl)quinolin-4-yl]amino]ethanol (PubChem CID 14209237) has the molecular formula C12H10BrF3N2O and a molecular weight of 335.12 g/mol. Its IUPAC name is 2-[[3-bromo-7-(trifluoromethyl)quinolin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[3-bromo-7-(trifluoromethyl)quinolin-4-yl]amino]ethanol
PubChem CID14209237
Molecular FormulaC12H10BrF3N2O
Molecular Weight335.12 g/mol
Exact Mass333.99
IUPAC Name2-[[3-bromo-7-(trifluoromethyl)quinolin-4-yl]amino]ethanol
SMILESOCCNc1c(Br)cnc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C12H10BrF3N2O/c13-9-6-18-10-5-7(12(14,15)16)1-2-8(10)11(9)17-3-4-19/h1-2,5-6,19H,3-4H2,(H,17,18)
InChIKeyKHRWEDLPPNPSBI-UHFFFAOYSA-N
XLogP3.42
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.12
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-7-(trifluoromethyl)quinolin-4-yl]amino]ethanol?
The IUPAC name of 2-[[3-bromo-7-(trifluoromethyl)quinolin-4-yl]amino]ethanol (CID 14209237) is 2-[[3-bromo-7-(trifluoromethyl)quinolin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[3-bromo-7-(trifluoromethyl)quinolin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[3-bromo-7-(trifluoromethyl)quinolin-4-yl]amino]ethanol is OCCNc1c(Br)cnc2cc(C(F)(F)F)ccc12.
What is the InChIKey of 2-[[3-bromo-7-(trifluoromethyl)quinolin-4-yl]amino]ethanol?
The InChIKey is KHRWEDLPPNPSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N2O/c13-9-6-18-10-5-7(12(14,15)16)1-2-8(10)11(9)17-3-4-19/h1-2,5-6,19H,3-4H2,(H,17,18).
What are the key properties of 2-[[3-bromo-7-(trifluoromethyl)quinolin-4-yl]amino]ethanol?
2-[[3-bromo-7-(trifluoromethyl)quinolin-4-yl]amino]ethanol has a molecular weight of 335.12 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-7-(trifluoromethyl)quinolin-4-yl]amino]ethanol is sourced from PubChem (CID 14209237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).