1-(4-bromophenyl)-1-(3,5-difluorophenoxy)butan-2-amine

C16H16BrF2NO — CID 62784834

IUPAC1-(4-bromophenyl)-1-(3,5-difluorophenoxy)butan-2-amine
SMILESCCC(N)C(Oc1cc(F)cc(F)c1)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrF2NO/c1-2-15(20)16(10-3-5-11(17)6-4-10)21-14-8-12(18)7-13(19)9-14/h3-9,15-16H,2,20H2,1H3
InChIKeyMOAXDKITAVJKPQ-UHFFFAOYSA-N
MW356.21 g/mol
LogP4.58
Rot. Bonds5

About 1-(4-bromophenyl)-1-(3,5-difluorophenoxy)butan-2-amine

1-(4-bromophenyl)-1-(3,5-difluorophenoxy)butan-2-amine (PubChem CID 62784834) has the molecular formula C16H16BrF2NO and a molecular weight of 356.21 g/mol. Its IUPAC name is 1-(4-bromophenyl)-1-(3,5-difluorophenoxy)butan-2-amine.

Molecular Properties

Compound Name1-(4-bromophenyl)-1-(3,5-difluorophenoxy)butan-2-amine
PubChem CID62784834
Molecular FormulaC16H16BrF2NO
Molecular Weight356.21 g/mol
Exact Mass355.04
IUPAC Name1-(4-bromophenyl)-1-(3,5-difluorophenoxy)butan-2-amine
SMILESCCC(N)C(Oc1cc(F)cc(F)c1)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrF2NO/c1-2-15(20)16(10-3-5-11(17)6-4-10)21-14-8-12(18)7-13(19)9-14/h3-9,15-16H,2,20H2,1H3
InChIKeyMOAXDKITAVJKPQ-UHFFFAOYSA-N
XLogP4.58
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-5-fluorophenoxy)-1-(4-methylphenyl)butan-2-amine
CID 81313632
1-(3-bromo-5-fluorophenoxy)-1-(2-bromophenyl)butan-2-amine
CID 81315466
1-(4-fluorophenyl)-1-phenoxybutan-2-amine
CID 55015456
1-(5-bromo-2-fluorophenoxy)-1-(4-chlorophenyl)butan-2-amine
CID 114671911
1-(3,5-difluorophenoxy)-1-(1-methylpyrazol-4-yl)butan-2-amine
CID 62785772
1-(3,4-dichlorophenoxy)-1-(4-fluorophenyl)butan-2-amine
CID 63461965
1-(4-bromophenyl)-1-(3-fluorophenoxy)propan-2-amine
CID 55015652
1-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxy]butan-2-amine
CID 55015557
1-(4-bromophenyl)-1-(2-methoxyethoxy)butan-2-amine
CID 55015747
1-(4-bromophenyl)-1-(2-methylpropoxy)butan-2-amine
CID 55015797
4-(3,5-difluorophenoxy)-5,5-dimethylhexan-3-amine
CID 62784471
1-(3-bromo-5-fluorophenoxy)-1-pyridin-4-ylpropan-2-amine
CID 81321859

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-1-(3,5-difluorophenoxy)butan-2-amine?
The IUPAC name of 1-(4-bromophenyl)-1-(3,5-difluorophenoxy)butan-2-amine (CID 62784834) is 1-(4-bromophenyl)-1-(3,5-difluorophenoxy)butan-2-amine.
What is the SMILES notation for 1-(4-bromophenyl)-1-(3,5-difluorophenoxy)butan-2-amine?
The canonical SMILES for 1-(4-bromophenyl)-1-(3,5-difluorophenoxy)butan-2-amine is CCC(N)C(Oc1cc(F)cc(F)c1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-1-(3,5-difluorophenoxy)butan-2-amine?
The InChIKey is MOAXDKITAVJKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2NO/c1-2-15(20)16(10-3-5-11(17)6-4-10)21-14-8-12(18)7-13(19)9-14/h3-9,15-16H,2,20H2,1H3.
What are the key properties of 1-(4-bromophenyl)-1-(3,5-difluorophenoxy)butan-2-amine?
1-(4-bromophenyl)-1-(3,5-difluorophenoxy)butan-2-amine has a molecular weight of 356.21 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-1-(3,5-difluorophenoxy)butan-2-amine is sourced from PubChem (CID 62784834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).