4-[[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]methyl]oxan-4-ol

C14H18BrF2NO3 — CID 78928486

IUPAC4-[[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]methyl]oxan-4-ol
SMILESOC1(CNCc2cc(Br)ccc2OC(F)F)CCOCC1
InChIInChI=1S/C14H18BrF2NO3/c15-11-1-2-12(21-13(16)17)10(7-11)8-18-9-14(19)3-5-20-6-4-14/h1-2,7,13,18-19H,3-6,8-9H2
InChIKeyKZNIKYBHTQXVDZ-UHFFFAOYSA-N
MW366.20 g/mol
LogP2.68
Rot. Bonds6

About 4-[[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]methyl]oxan-4-ol

4-[[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]methyl]oxan-4-ol (PubChem CID 78928486) has the molecular formula C14H18BrF2NO3 and a molecular weight of 366.20 g/mol. Its IUPAC name is 4-[[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]methyl]oxan-4-ol
PubChem CID78928486
Molecular FormulaC14H18BrF2NO3
Molecular Weight366.20 g/mol
Exact Mass365.04
IUPAC Name4-[[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]methyl]oxan-4-ol
SMILESOC1(CNCc2cc(Br)ccc2OC(F)F)CCOCC1
InChIInChI=1S/C14H18BrF2NO3/c15-11-1-2-12(21-13(16)17)10(7-11)8-18-9-14(19)3-5-20-6-4-14/h1-2,7,13,18-19H,3-6,8-9H2
InChIKeyKZNIKYBHTQXVDZ-UHFFFAOYSA-N
XLogP2.68
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.20
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]oxane-4-carboxamide
CID 120930060
3-[[[2-(difluoromethoxy)phenyl]methylamino]methyl]oxolan-3-ol
CID 103848379
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-cyclopentylmethanamine
CID 43432520
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(oxan-3-yl)methanamine
CID 61020258
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]hydroxylamine
CID 82686505
5-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]pentanenitrile
CID 119115180
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2,3-dimethyloxolan-3-amine
CID 103581455
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3-bromophenyl)methanamine
CID 61401345
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methoxyethanamine
CID 43220291
4-[[(3-bromo-2-hydroxyphenyl)methylamino]methyl]oxan-4-ol
CID 78929034
1-[2-(difluoromethoxy)phenyl]-N-[(4-methyloxan-4-yl)methyl]methanamine
CID 103743674
1-[[[2-(difluoromethoxy)-5-nitrophenyl]methylamino]methyl]cyclohexan-1-ol
CID 110922663

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]methyl]oxan-4-ol?
The IUPAC name of 4-[[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]methyl]oxan-4-ol (CID 78928486) is 4-[[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]methyl]oxan-4-ol is OC1(CNCc2cc(Br)ccc2OC(F)F)CCOCC1.
What is the InChIKey of 4-[[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]methyl]oxan-4-ol?
The InChIKey is KZNIKYBHTQXVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF2NO3/c15-11-1-2-12(21-13(16)17)10(7-11)8-18-9-14(19)3-5-20-6-4-14/h1-2,7,13,18-19H,3-6,8-9H2.
What are the key properties of 4-[[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]methyl]oxan-4-ol?
4-[[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]methyl]oxan-4-ol has a molecular weight of 366.20 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]methyl]oxan-4-ol is sourced from PubChem (CID 78928486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).