N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine

C13H16Br2F3NO — CID 104854712

IUPACN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine
SMILESCCOc1c(Br)cc(CNC(C)CC(F)(F)F)cc1Br
InChIInChI=1S/C13H16Br2F3NO/c1-3-20-12-10(14)4-9(5-11(12)15)7-19-8(2)6-13(16,17)18/h4-5,8,19H,3,6-7H2,1-2H3
InChIKeyGMBUQUFWIKONJL-UHFFFAOYSA-N
MW419.08 g/mol
LogP5.04
Rot. Bonds6

About N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine

N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine (PubChem CID 104854712) has the molecular formula C13H16Br2F3NO and a molecular weight of 419.08 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine
PubChem CID104854712
Molecular FormulaC13H16Br2F3NO
Molecular Weight419.08 g/mol
Exact Mass416.96
IUPAC NameN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine
SMILESCCOc1c(Br)cc(CNC(C)CC(F)(F)F)cc1Br
InChIInChI=1S/C13H16Br2F3NO/c1-3-20-12-10(14)4-9(5-11(12)15)7-19-8(2)6-13(16,17)18/h4-5,8,19H,3,6-7H2,1-2H3
InChIKeyGMBUQUFWIKONJL-UHFFFAOYSA-N
XLogP5.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.08
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine
CID 103901641
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]pent-1-yn-3-amine
CID 106225552
(2R)-N-[(3,5-dibromo-4-propoxyphenyl)methyl]butan-2-amine
CID 29223251
methyl (2S)-2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoate
CID 43786720
N-[(3-ethoxy-4-methoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine
CID 103783679
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17156933
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 17155625
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,3,3-trimethylbutan-1-amine
CID 83141876
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904272
2,6-difluoro-4-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenol
CID 113461577
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 63599696
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylbutan-2-amine
CID 43406310

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine?
The IUPAC name of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine (CID 104854712) is N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine.
What is the SMILES notation for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine?
The canonical SMILES for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine is CCOc1c(Br)cc(CNC(C)CC(F)(F)F)cc1Br.
What is the InChIKey of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine?
The InChIKey is GMBUQUFWIKONJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2F3NO/c1-3-20-12-10(14)4-9(5-11(12)15)7-19-8(2)6-13(16,17)18/h4-5,8,19H,3,6-7H2,1-2H3.
What are the key properties of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine?
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine has a molecular weight of 419.08 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine is sourced from PubChem (CID 104854712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).