3-[(5-bromoquinolin-8-yl)methylamino]-2,2-difluoropropan-1-ol

C13H13BrF2N2O — CID 104857696

IUPAC3-[(5-bromoquinolin-8-yl)methylamino]-2,2-difluoropropan-1-ol
SMILESOCC(F)(F)CNCc1ccc(Br)c2cccnc12
InChIInChI=1S/C13H13BrF2N2O/c14-11-4-3-9(6-17-7-13(15,16)8-19)12-10(11)2-1-5-18-12/h1-5,17,19H,6-8H2
InChIKeyXIJROYQSYJMSHO-UHFFFAOYSA-N
MW331.16 g/mol
LogP2.71
Rot. Bonds5

About 3-[(5-bromoquinolin-8-yl)methylamino]-2,2-difluoropropan-1-ol

3-[(5-bromoquinolin-8-yl)methylamino]-2,2-difluoropropan-1-ol (PubChem CID 104857696) has the molecular formula C13H13BrF2N2O and a molecular weight of 331.16 g/mol. Its IUPAC name is 3-[(5-bromoquinolin-8-yl)methylamino]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[(5-bromoquinolin-8-yl)methylamino]-2,2-difluoropropan-1-ol
PubChem CID104857696
Molecular FormulaC13H13BrF2N2O
Molecular Weight331.16 g/mol
Exact Mass330.02
IUPAC Name3-[(5-bromoquinolin-8-yl)methylamino]-2,2-difluoropropan-1-ol
SMILESOCC(F)(F)CNCc1ccc(Br)c2cccnc12
InChIInChI=1S/C13H13BrF2N2O/c14-11-4-3-9(6-17-7-13(15,16)8-19)12-10(11)2-1-5-18-12/h1-5,17,19H,6-8H2
InChIKeyXIJROYQSYJMSHO-UHFFFAOYSA-N
XLogP2.71
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(5-bromoquinolin-8-yl)methylamino]methyl]phenol
CID 115968064
N-[(5-bromoquinolin-8-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 103943704
3-[(5-bromoquinolin-8-yl)methylamino]-3-methylbutan-1-ol
CID 115968214
1-(5-bromoquinolin-8-yl)-N-(pyridin-2-ylmethyl)methanamine
CID 115959018
4-[(5-bromoquinolin-8-yl)methylamino]phenol
CID 115959175
N-[(5-bromoquinolin-8-yl)methyl]butan-1-amine
CID 112617660
2-[1-[[(5-bromoquinolin-8-yl)methylamino]methyl]cyclopropyl]ethanol
CID 114750052
N-[(5-bromoquinolin-8-yl)methyl]-3-methylbutan-1-amine
CID 112617661
4-[(5-bromoquinolin-8-yl)methylamino]butanoic acid
CID 112617701
5-[(5-bromoquinolin-8-yl)methylamino]pentan-2-ol
CID 107267644
N-[(5-bromoquinolin-8-yl)methyl]-4-fluoroaniline
CID 115958992
1-(5-bromoquinolin-8-yl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 112617826

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromoquinolin-8-yl)methylamino]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[(5-bromoquinolin-8-yl)methylamino]-2,2-difluoropropan-1-ol (CID 104857696) is 3-[(5-bromoquinolin-8-yl)methylamino]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[(5-bromoquinolin-8-yl)methylamino]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[(5-bromoquinolin-8-yl)methylamino]-2,2-difluoropropan-1-ol is OCC(F)(F)CNCc1ccc(Br)c2cccnc12.
What is the InChIKey of 3-[(5-bromoquinolin-8-yl)methylamino]-2,2-difluoropropan-1-ol?
The InChIKey is XIJROYQSYJMSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2N2O/c14-11-4-3-9(6-17-7-13(15,16)8-19)12-10(11)2-1-5-18-12/h1-5,17,19H,6-8H2.
What are the key properties of 3-[(5-bromoquinolin-8-yl)methylamino]-2,2-difluoropropan-1-ol?
3-[(5-bromoquinolin-8-yl)methylamino]-2,2-difluoropropan-1-ol has a molecular weight of 331.16 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromoquinolin-8-yl)methylamino]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 104857696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).