2-(4-bromo-3-methylphenoxy)-1,1,1-trifluoropentan-3-amine

C12H15BrF3NO — CID 83133335

IUPAC2-(4-bromo-3-methylphenoxy)-1,1,1-trifluoropentan-3-amine
SMILESCCC(N)C(Oc1ccc(Br)c(C)c1)C(F)(F)F
InChIInChI=1S/C12H15BrF3NO/c1-3-10(17)11(12(14,15)16)18-8-4-5-9(13)7(2)6-8/h4-6,10-11H,3,17H2,1-2H3
InChIKeyAOMXOEAXPJLPFK-UHFFFAOYSA-N
MW326.16 g/mol
LogP3.80
Rot. Bonds4

About 2-(4-bromo-3-methylphenoxy)-1,1,1-trifluoropentan-3-amine

2-(4-bromo-3-methylphenoxy)-1,1,1-trifluoropentan-3-amine (PubChem CID 83133335) has the molecular formula C12H15BrF3NO and a molecular weight of 326.16 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenoxy)-1,1,1-trifluoropentan-3-amine.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenoxy)-1,1,1-trifluoropentan-3-amine
PubChem CID83133335
Molecular FormulaC12H15BrF3NO
Molecular Weight326.16 g/mol
Exact Mass325.03
IUPAC Name2-(4-bromo-3-methylphenoxy)-1,1,1-trifluoropentan-3-amine
SMILESCCC(N)C(Oc1ccc(Br)c(C)c1)C(F)(F)F
InChIInChI=1S/C12H15BrF3NO/c1-3-10(17)11(12(14,15)16)18-8-4-5-9(13)7(2)6-8/h4-6,10-11H,3,17H2,1-2H3
InChIKeyAOMXOEAXPJLPFK-UHFFFAOYSA-N
XLogP3.80
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-3-methylphenoxy)-1-(2-fluorophenyl)butan-2-amine
CID 83135800
1,1,1-trifluoro-2-(4-propylphenoxy)pentan-3-amine
CID 62548031
1-(4-bromo-3-methylphenoxy)-1-thiophen-2-ylbutan-2-amine
CID 83134104
1-(4-bromo-3-methylphenoxy)-1-pyridin-2-ylbutan-2-amine
CID 83133333
2-(4-bromo-3-methylphenoxy)butanoic acid
CID 54792675
2-[(4-bromo-3-methylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine
CID 103366836
(4-bromo-3-methylphenyl) 2,2,2-trifluoroacetate
CID 118797027
2-(4-bromo-3-methylphenoxy)propanamide
CID 81302434
2-(4-bromo-3-methylphenoxy)-2-(4-fluorophenyl)ethanamine
CID 83133763
2-(4-bromo-3-methylphenoxy)-2-(4-chlorophenyl)ethanamine
CID 83133250
N-[2-(4-bromo-3-methylphenoxy)propyl]-2-methylpropan-2-amine
CID 83140591
1-(3-bromo-4-fluorophenoxy)-1-(5-methylfuran-2-yl)butan-2-amine
CID 83233186

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenoxy)-1,1,1-trifluoropentan-3-amine?
The IUPAC name of 2-(4-bromo-3-methylphenoxy)-1,1,1-trifluoropentan-3-amine (CID 83133335) is 2-(4-bromo-3-methylphenoxy)-1,1,1-trifluoropentan-3-amine.
What is the SMILES notation for 2-(4-bromo-3-methylphenoxy)-1,1,1-trifluoropentan-3-amine?
The canonical SMILES for 2-(4-bromo-3-methylphenoxy)-1,1,1-trifluoropentan-3-amine is CCC(N)C(Oc1ccc(Br)c(C)c1)C(F)(F)F.
What is the InChIKey of 2-(4-bromo-3-methylphenoxy)-1,1,1-trifluoropentan-3-amine?
The InChIKey is AOMXOEAXPJLPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NO/c1-3-10(17)11(12(14,15)16)18-8-4-5-9(13)7(2)6-8/h4-6,10-11H,3,17H2,1-2H3.
What are the key properties of 2-(4-bromo-3-methylphenoxy)-1,1,1-trifluoropentan-3-amine?
2-(4-bromo-3-methylphenoxy)-1,1,1-trifluoropentan-3-amine has a molecular weight of 326.16 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenoxy)-1,1,1-trifluoropentan-3-amine is sourced from PubChem (CID 83133335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).