4-[[2-[amino(methyl)amino]-6-(trifluoromethoxy)phenyl]methoxy]-3-bromophenol

C15H14BrF3N2O3 — CID 129144445

IUPAC4-[[2-[amino(methyl)amino]-6-(trifluoromethoxy)phenyl]methoxy]-3-bromophenol
SMILESCN(N)c1cccc(OC(F)(F)F)c1COc1ccc(O)cc1Br
InChIInChI=1S/C15H14BrF3N2O3/c1-21(20)12-3-2-4-13(24-15(17,18)19)10(12)8-23-14-6-5-9(22)7-11(14)16/h2-7,22H,8,20H2,1H3
InChIKeyIXFQCSVHEWSICU-UHFFFAOYSA-N
MW407.19 g/mol
LogP3.94
Rot. Bonds5

About 4-[[2-[amino(methyl)amino]-6-(trifluoromethoxy)phenyl]methoxy]-3-bromophenol

4-[[2-[amino(methyl)amino]-6-(trifluoromethoxy)phenyl]methoxy]-3-bromophenol (PubChem CID 129144445) has the molecular formula C15H14BrF3N2O3 and a molecular weight of 407.19 g/mol. Its IUPAC name is 4-[[2-[amino(methyl)amino]-6-(trifluoromethoxy)phenyl]methoxy]-3-bromophenol.

Molecular Properties

Compound Name4-[[2-[amino(methyl)amino]-6-(trifluoromethoxy)phenyl]methoxy]-3-bromophenol
PubChem CID129144445
Molecular FormulaC15H14BrF3N2O3
Molecular Weight407.19 g/mol
Exact Mass406.01
IUPAC Name4-[[2-[amino(methyl)amino]-6-(trifluoromethoxy)phenyl]methoxy]-3-bromophenol
SMILESCN(N)c1cccc(OC(F)(F)F)c1COc1ccc(O)cc1Br
InChIInChI=1S/C15H14BrF3N2O3/c1-21(20)12-3-2-4-13(24-15(17,18)19)10(12)8-23-14-6-5-9(22)7-11(14)16/h2-7,22H,8,20H2,1H3
InChIKeyIXFQCSVHEWSICU-UHFFFAOYSA-N
XLogP3.94
TPSA67.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.19
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[amino(methyl)amino]-6-fluorophenyl]methoxy]-3-methylphenol
CID 129110158
4-[[2-[amino(methyl)amino]-6-ethylphenyl]methoxy]-3-(trifluoromethyl)phenol;N-amino-N-methylformamide
CID 144659591
4-[[2-[amino(methyl)amino]-6-(difluoromethyl)phenyl]methoxy]-3-cyclopropylphenol
CID 129110010
1,3-diamino-1-[2-[(2-bromo-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea
CID 144659368
[2-bromo-6-(trifluoromethoxy)phenyl]methanol
CID 66770602
1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 118300680
1,3-diamino-1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea
CID 144597888
1-bromo-2-(chloromethyl)-3-(trifluoromethoxy)benzene
CID 75537263
1-[2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 118486634
1-[4-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]-3-methylphenyl]ethanone
CID 134300722
1-[2-[(4-bromo-3,5-difluorophenoxy)methyl]-3-methylphenyl]-1-methylhydrazine
CID 139453850
2-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1,1-dimethylhydrazine
CID 107342453

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[amino(methyl)amino]-6-(trifluoromethoxy)phenyl]methoxy]-3-bromophenol?
The IUPAC name of 4-[[2-[amino(methyl)amino]-6-(trifluoromethoxy)phenyl]methoxy]-3-bromophenol (CID 129144445) is 4-[[2-[amino(methyl)amino]-6-(trifluoromethoxy)phenyl]methoxy]-3-bromophenol.
What is the SMILES notation for 4-[[2-[amino(methyl)amino]-6-(trifluoromethoxy)phenyl]methoxy]-3-bromophenol?
The canonical SMILES for 4-[[2-[amino(methyl)amino]-6-(trifluoromethoxy)phenyl]methoxy]-3-bromophenol is CN(N)c1cccc(OC(F)(F)F)c1COc1ccc(O)cc1Br.
What is the InChIKey of 4-[[2-[amino(methyl)amino]-6-(trifluoromethoxy)phenyl]methoxy]-3-bromophenol?
The InChIKey is IXFQCSVHEWSICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF3N2O3/c1-21(20)12-3-2-4-13(24-15(17,18)19)10(12)8-23-14-6-5-9(22)7-11(14)16/h2-7,22H,8,20H2,1H3.
What are the key properties of 4-[[2-[amino(methyl)amino]-6-(trifluoromethoxy)phenyl]methoxy]-3-bromophenol?
4-[[2-[amino(methyl)amino]-6-(trifluoromethoxy)phenyl]methoxy]-3-bromophenol has a molecular weight of 407.19 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[amino(methyl)amino]-6-(trifluoromethoxy)phenyl]methoxy]-3-bromophenol is sourced from PubChem (CID 129144445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).