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

C14H18BrF2NO2 — CID 61020258

IUPACN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(oxan-3-yl)methanamine
SMILESFC(F)Oc1ccc(Br)cc1CNCC1CCCOC1
InChIInChI=1S/C14H18BrF2NO2/c15-12-3-4-13(20-14(16)17)11(6-12)8-18-7-10-2-1-5-19-9-10/h3-4,6,10,14,18H,1-2,5,7-9H2
InChIKeyWJSIHTYLKSDPLG-UHFFFAOYSA-N
MW350.20 g/mol
LogP3.57
Rot. Bonds6

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

N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(oxan-3-yl)methanamine (PubChem CID 61020258) has the molecular formula C14H18BrF2NO2 and a molecular weight of 350.20 g/mol. Its IUPAC name is N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(oxan-3-yl)methanamine.

Molecular Properties

Compound NameN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(oxan-3-yl)methanamine
PubChem CID61020258
Molecular FormulaC14H18BrF2NO2
Molecular Weight350.20 g/mol
Exact Mass349.05
IUPAC NameN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(oxan-3-yl)methanamine
SMILESFC(F)Oc1ccc(Br)cc1CNCC1CCCOC1
InChIInChI=1S/C14H18BrF2NO2/c15-12-3-4-13(20-14(16)17)11(6-12)8-18-7-10-2-1-5-19-9-10/h3-4,6,10,14,18H,1-2,5,7-9H2
InChIKeyWJSIHTYLKSDPLG-UHFFFAOYSA-N
XLogP3.57
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-cyclopentylmethanamine
CID 43432520
4-[[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]methyl]oxan-4-ol
CID 78928486
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(oxolan-3-yl)ethanamine
CID 115889295
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(oxan-4-yl)methanamine
CID 62349799
1-[5-bromo-2-(difluoromethoxy)phenyl]-N-cyclopentyloxymethanamine
CID 83229348
2-bromo-6-[(oxan-3-ylmethylamino)methyl]phenol
CID 61392158
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]hydroxylamine
CID 82686505
1-cyclobutyl-N-[[2-(difluoromethoxy)phenyl]methyl]methanamine
CID 43298345
3-(difluoromethoxy)-4-methoxy-N-(oxan-3-ylmethyl)aniline
CID 63739495
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(oxan-3-yl)methanamine
CID 61021075
N-[[5-bromo-2-(oxan-3-yloxy)phenyl]methyl]propan-2-amine
CID 107134235
2-(difluoromethoxy)-5-methoxy-N-(oxan-3-ylmethyl)aniline
CID 63740019

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(oxan-3-yl)methanamine?
The IUPAC name of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(oxan-3-yl)methanamine (CID 61020258) is N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(oxan-3-yl)methanamine.
What is the SMILES notation for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(oxan-3-yl)methanamine?
The canonical SMILES for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(oxan-3-yl)methanamine is FC(F)Oc1ccc(Br)cc1CNCC1CCCOC1.
What is the InChIKey of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(oxan-3-yl)methanamine?
The InChIKey is WJSIHTYLKSDPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF2NO2/c15-12-3-4-13(20-14(16)17)11(6-12)8-18-7-10-2-1-5-19-9-10/h3-4,6,10,14,18H,1-2,5,7-9H2.
What are the key properties of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(oxan-3-yl)methanamine?
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(oxan-3-yl)methanamine has a molecular weight of 350.20 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(oxan-3-yl)methanamine is sourced from PubChem (CID 61020258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).