N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine

C13H17BrF3NO2 — CID 103901641

IUPACN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine
SMILESCOc1cc(CNC(C)CC(F)(F)F)cc(Br)c1OC
InChIInChI=1S/C13H17BrF3NO2/c1-8(6-13(15,16)17)18-7-9-4-10(14)12(20-3)11(5-9)19-2/h4-5,8,18H,6-7H2,1-3H3
InChIKeyRFIREKWOUBOMEX-UHFFFAOYSA-N
MW356.18 g/mol
LogP3.90
Rot. Bonds6

About N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine

N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine (PubChem CID 103901641) has the molecular formula C13H17BrF3NO2 and a molecular weight of 356.18 g/mol. Its IUPAC name is N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine.

Molecular Properties

Compound NameN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine
PubChem CID103901641
Molecular FormulaC13H17BrF3NO2
Molecular Weight356.18 g/mol
Exact Mass355.04
IUPAC NameN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine
SMILESCOc1cc(CNC(C)CC(F)(F)F)cc(Br)c1OC
InChIInChI=1S/C13H17BrF3NO2/c1-8(6-13(15,16)17)18-7-9-4-10(14)12(20-3)11(5-9)19-2/h4-5,8,18H,6-7H2,1-3H3
InChIKeyRFIREKWOUBOMEX-UHFFFAOYSA-N
XLogP3.90
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]butan-2-amine
CID 40726497
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine
CID 104854712
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]octan-2-amine
CID 43220769
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methylpentan-2-amine
CID 61463534
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211278
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61221739
(2R)-2-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methylamino]propan-1-ol
CID 110905821
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethoxy-3-methylbutan-2-amine
CID 103271022
N-[(3-ethoxy-4-methoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine
CID 103783679
(2S)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol
CID 40726282
2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-N,N-dimethylpropanamide
CID 43622919
3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 104628235

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine?
The IUPAC name of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine (CID 103901641) is N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine.
What is the SMILES notation for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine?
The canonical SMILES for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine is COc1cc(CNC(C)CC(F)(F)F)cc(Br)c1OC.
What is the InChIKey of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine?
The InChIKey is RFIREKWOUBOMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NO2/c1-8(6-13(15,16)17)18-7-9-4-10(14)12(20-3)11(5-9)19-2/h4-5,8,18H,6-7H2,1-3H3.
What are the key properties of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine?
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine has a molecular weight of 356.18 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine is sourced from PubChem (CID 103901641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).