N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1,2-oxazol-3-yl)methanamine

C12H11BrF2N2O2 — CID 79495823

IUPACN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1,2-oxazol-3-yl)methanamine
SMILESFC(F)Oc1ccc(Br)cc1CNCc1ccon1
InChIInChI=1S/C12H11BrF2N2O2/c13-9-1-2-11(19-12(14)15)8(5-9)6-16-7-10-3-4-18-17-10/h1-5,12,16H,6-7H2
InChIKeyUHHBPDAUIKIOPJ-UHFFFAOYSA-N
MW333.13 g/mol
LogP3.33
Rot. Bonds6

About N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1,2-oxazol-3-yl)methanamine

N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1,2-oxazol-3-yl)methanamine (PubChem CID 79495823) has the molecular formula C12H11BrF2N2O2 and a molecular weight of 333.13 g/mol. Its IUPAC name is N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1,2-oxazol-3-yl)methanamine.

Molecular Properties

Compound NameN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1,2-oxazol-3-yl)methanamine
PubChem CID79495823
Molecular FormulaC12H11BrF2N2O2
Molecular Weight333.13 g/mol
Exact Mass332.00
IUPAC NameN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1,2-oxazol-3-yl)methanamine
SMILESFC(F)Oc1ccc(Br)cc1CNCc1ccon1
InChIInChI=1S/C12H11BrF2N2O2/c13-9-1-2-11(19-12(14)15)8(5-9)6-16-7-10-3-4-18-17-10/h1-5,12,16H,6-7H2
InChIKeyUHHBPDAUIKIOPJ-UHFFFAOYSA-N
XLogP3.33
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.13
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3-bromophenyl)methanamine
CID 61401345
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]hydroxylamine
CID 82686505
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 103744520
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methoxyethanamine
CID 43220291
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-cyclopentylmethanamine
CID 43432520
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 43220482
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-pyridin-2-ylethanamine
CID 43220642
5-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]pentanenitrile
CID 119115180
4-[[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]methyl]oxan-4-ol
CID 78928486
5-[[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]methyl]-2-methoxyphenol
CID 119107226
1-(3-bromophenyl)-N-(1,2-oxazol-3-ylmethyl)methanamine
CID 79496120
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-2-amine
CID 43221077

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1,2-oxazol-3-yl)methanamine?
The IUPAC name of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1,2-oxazol-3-yl)methanamine (CID 79495823) is N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1,2-oxazol-3-yl)methanamine.
What is the SMILES notation for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1,2-oxazol-3-yl)methanamine?
The canonical SMILES for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1,2-oxazol-3-yl)methanamine is FC(F)Oc1ccc(Br)cc1CNCc1ccon1.
What is the InChIKey of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1,2-oxazol-3-yl)methanamine?
The InChIKey is UHHBPDAUIKIOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2N2O2/c13-9-1-2-11(19-12(14)15)8(5-9)6-16-7-10-3-4-18-17-10/h1-5,12,16H,6-7H2.
What are the key properties of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1,2-oxazol-3-yl)methanamine?
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1,2-oxazol-3-yl)methanamine has a molecular weight of 333.13 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1,2-oxazol-3-yl)methanamine is sourced from PubChem (CID 79495823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).