N-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-(4-fluoro-3-methylphenyl)methanamine

C17H17BrF3NO2 — CID 78895583

IUPACN-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-(4-fluoro-3-methylphenyl)methanamine
SMILESCOc1cc(CNCc2ccc(F)c(C)c2)cc(Br)c1OC(F)F
InChIInChI=1S/C17H17BrF3NO2/c1-10-5-11(3-4-14(10)19)8-22-9-12-6-13(18)16(24-17(20)21)15(7-12)23-2/h3-7,17,22H,8-9H2,1-2H3
InChIKeyAOGDXBYZWKOVDX-UHFFFAOYSA-N
MW404.23 g/mol
LogP4.80
Rot. Bonds7

About N-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-(4-fluoro-3-methylphenyl)methanamine

N-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-(4-fluoro-3-methylphenyl)methanamine (PubChem CID 78895583) has the molecular formula C17H17BrF3NO2 and a molecular weight of 404.23 g/mol. Its IUPAC name is N-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-(4-fluoro-3-methylphenyl)methanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-(4-fluoro-3-methylphenyl)methanamine
PubChem CID78895583
Molecular FormulaC17H17BrF3NO2
Molecular Weight404.23 g/mol
Exact Mass403.04
IUPAC NameN-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-(4-fluoro-3-methylphenyl)methanamine
SMILESCOc1cc(CNCc2ccc(F)c(C)c2)cc(Br)c1OC(F)F
InChIInChI=1S/C17H17BrF3NO2/c1-10-5-11(3-4-14(10)19)8-22-9-12-6-13(18)16(24-17(20)21)15(7-12)23-2/h3-7,17,22H,8-9H2,1-2H3
InChIKeyAOGDXBYZWKOVDX-UHFFFAOYSA-N
XLogP4.80
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.23
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]ethanamine
CID 43622358
N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-1-[3-(difluoromethoxy)-4-methoxyphenyl]methanamine
CID 78870383
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-chloro-4-fluorophenyl)methanamine
CID 60615929
[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methanamine
CID 43622273
(2R)-2-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methylamino]propan-1-ol
CID 110905821
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 17292613
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-methylphenyl)methanamine
CID 43423608
5-bromo-N-[(4-fluoro-3-methylphenyl)methyl]-2-methoxyaniline
CID 62122161
N-[(3,4-difluorophenyl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine
CID 55024563
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-1-(4-methylphenyl)methanamine
CID 29227314
1-(3-bromophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]methanamine
CID 60705124
N-[(3-bromo-4-methylphenyl)methyl]-1-(3,4-difluorophenyl)methanamine
CID 115876137

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-(4-fluoro-3-methylphenyl)methanamine?
The IUPAC name of N-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-(4-fluoro-3-methylphenyl)methanamine (CID 78895583) is N-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-(4-fluoro-3-methylphenyl)methanamine.
What is the SMILES notation for N-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-(4-fluoro-3-methylphenyl)methanamine?
The canonical SMILES for N-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-(4-fluoro-3-methylphenyl)methanamine is COc1cc(CNCc2ccc(F)c(C)c2)cc(Br)c1OC(F)F.
What is the InChIKey of N-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-(4-fluoro-3-methylphenyl)methanamine?
The InChIKey is AOGDXBYZWKOVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF3NO2/c1-10-5-11(3-4-14(10)19)8-22-9-12-6-13(18)16(24-17(20)21)15(7-12)23-2/h3-7,17,22H,8-9H2,1-2H3.
What are the key properties of N-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-(4-fluoro-3-methylphenyl)methanamine?
N-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-(4-fluoro-3-methylphenyl)methanamine has a molecular weight of 404.23 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-(4-fluoro-3-methylphenyl)methanamine is sourced from PubChem (CID 78895583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).