[3-[(4-bromo-3,5-dimethylphenoxy)methyl]-5-fluorophenyl]methanamine

C16H17BrFNO — CID 107722883

IUPAC[3-[(4-bromo-3,5-dimethylphenoxy)methyl]-5-fluorophenyl]methanamine
SMILESCc1cc(OCc2cc(F)cc(CN)c2)cc(C)c1Br
InChIInChI=1S/C16H17BrFNO/c1-10-3-15(4-11(2)16(10)17)20-9-13-5-12(8-19)6-14(18)7-13/h3-7H,8-9,19H2,1-2H3
InChIKeyCQTZLHINLHMBFJ-UHFFFAOYSA-N
MW338.22 g/mol
LogP4.24
Rot. Bonds4

About [3-[(4-bromo-3,5-dimethylphenoxy)methyl]-5-fluorophenyl]methanamine

[3-[(4-bromo-3,5-dimethylphenoxy)methyl]-5-fluorophenyl]methanamine (PubChem CID 107722883) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is [3-[(4-bromo-3,5-dimethylphenoxy)methyl]-5-fluorophenyl]methanamine.

Molecular Properties

Compound Name[3-[(4-bromo-3,5-dimethylphenoxy)methyl]-5-fluorophenyl]methanamine
PubChem CID107722883
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC Name[3-[(4-bromo-3,5-dimethylphenoxy)methyl]-5-fluorophenyl]methanamine
SMILESCc1cc(OCc2cc(F)cc(CN)c2)cc(C)c1Br
InChIInChI=1S/C16H17BrFNO/c1-10-3-15(4-11(2)16(10)17)20-9-13-5-12(8-19)6-14(18)7-13/h3-7H,8-9,19H2,1-2H3
InChIKeyCQTZLHINLHMBFJ-UHFFFAOYSA-N
XLogP4.24
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-[(5-bromo-2-methylphenoxy)methyl]-5-fluorophenyl]methanamine
CID 107283553
1-bromo-4-[(3,5-difluorophenyl)methoxy]-2-methylbenzene
CID 112694000
[3-fluoro-5-[(1-methylpyrazol-4-yl)oxymethyl]phenyl]methanamine
CID 116792491
2-[(4-bromo-3,5-dimethylphenoxy)methyl]-5-fluoroaniline
CID 107722724
[4-[(4-bromo-3,5-dimethylphenoxy)methyl]phenyl]methanol
CID 107723971
[3-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-fluorophenyl]methanamine
CID 107656471
5-[(4-bromo-3,5-dimethylphenoxy)methyl]-2-chloroaniline
CID 107722857
1-(4-bromo-3,5-dimethylphenoxy)-2-methylpropan-2-amine
CID 164607090
[2-(4-bromo-3,5-dimethylphenoxy)-6-ethyl-4-pyridinyl]methanamine
CID 107725807
[3-(2,2-difluoropropoxy)-5-fluorophenyl]methanamine
CID 164885137
4-[(3-bromo-5-fluorophenyl)methoxy]-3,5-dimethylaniline
CID 79704433
[3-bromo-4-[(3,5-difluorophenoxy)methyl]phenyl]methanamine
CID 102773521

Frequently Asked Questions

What is the IUPAC name of [3-[(4-bromo-3,5-dimethylphenoxy)methyl]-5-fluorophenyl]methanamine?
The IUPAC name of [3-[(4-bromo-3,5-dimethylphenoxy)methyl]-5-fluorophenyl]methanamine (CID 107722883) is [3-[(4-bromo-3,5-dimethylphenoxy)methyl]-5-fluorophenyl]methanamine.
What is the SMILES notation for [3-[(4-bromo-3,5-dimethylphenoxy)methyl]-5-fluorophenyl]methanamine?
The canonical SMILES for [3-[(4-bromo-3,5-dimethylphenoxy)methyl]-5-fluorophenyl]methanamine is Cc1cc(OCc2cc(F)cc(CN)c2)cc(C)c1Br.
What is the InChIKey of [3-[(4-bromo-3,5-dimethylphenoxy)methyl]-5-fluorophenyl]methanamine?
The InChIKey is CQTZLHINLHMBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-10-3-15(4-11(2)16(10)17)20-9-13-5-12(8-19)6-14(18)7-13/h3-7H,8-9,19H2,1-2H3.
What are the key properties of [3-[(4-bromo-3,5-dimethylphenoxy)methyl]-5-fluorophenyl]methanamine?
[3-[(4-bromo-3,5-dimethylphenoxy)methyl]-5-fluorophenyl]methanamine has a molecular weight of 338.22 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-bromo-3,5-dimethylphenoxy)methyl]-5-fluorophenyl]methanamine is sourced from PubChem (CID 107722883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).