3-[[5-bromo-2-(trifluoromethyl)phenoxy]methyl]pentan-3-amine

C13H17BrF3NO — CID 107289936

IUPAC3-[[5-bromo-2-(trifluoromethyl)phenoxy]methyl]pentan-3-amine
SMILESCCC(N)(CC)COc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C13H17BrF3NO/c1-3-12(18,4-2)8-19-11-7-9(14)5-6-10(11)13(15,16)17/h5-7H,3-4,8,18H2,1-2H3
InChIKeyZDPAUFPUGGMHKB-UHFFFAOYSA-N
MW340.18 g/mol
LogP4.36
Rot. Bonds5

About 3-[[5-bromo-2-(trifluoromethyl)phenoxy]methyl]pentan-3-amine

3-[[5-bromo-2-(trifluoromethyl)phenoxy]methyl]pentan-3-amine (PubChem CID 107289936) has the molecular formula C13H17BrF3NO and a molecular weight of 340.18 g/mol. Its IUPAC name is 3-[[5-bromo-2-(trifluoromethyl)phenoxy]methyl]pentan-3-amine.

Molecular Properties

Compound Name3-[[5-bromo-2-(trifluoromethyl)phenoxy]methyl]pentan-3-amine
PubChem CID107289936
Molecular FormulaC13H17BrF3NO
Molecular Weight340.18 g/mol
Exact Mass339.04
IUPAC Name3-[[5-bromo-2-(trifluoromethyl)phenoxy]methyl]pentan-3-amine
SMILESCCC(N)(CC)COc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C13H17BrF3NO/c1-3-12(18,4-2)8-19-11-7-9(14)5-6-10(11)13(15,16)17/h5-7H,3-4,8,18H2,1-2H3
InChIKeyZDPAUFPUGGMHKB-UHFFFAOYSA-N
XLogP4.36
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[5-bromo-2-(trifluoromethyl)phenoxy]methyl]aniline
CID 107286696
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CID 130134221
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CID 102946643
4-bromo-1-[[4-bromo-2-(trifluoromethyl)phenoxy]methoxy]-2-(trifluoromethyl)benzene
CID 166607724
ethane;ethyl 2-[4-bromo-2-(trifluoromethyl)phenoxy]acetate
CID 154670957
[4-[5-bromo-2-(trifluoromethyl)phenoxy]phenyl]methanamine
CID 107289528
(1S)-1-[4-bromo-2-(2,2,2-trifluoroethoxy)phenyl]ethanol
CID 102948938
4-bromo-1-(2-methylpropoxy)-2-(2,2,2-trifluoroethoxy)benzene
CID 155928749
3-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]pentan-3-amine
CID 66328310
5-bromo-2-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 62104800
4-bromo-2-isocyano-1-(2,2,2-trifluoroethoxy)benzene
CID 58516372
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CID 175686753

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-2-(trifluoromethyl)phenoxy]methyl]pentan-3-amine?
The IUPAC name of 3-[[5-bromo-2-(trifluoromethyl)phenoxy]methyl]pentan-3-amine (CID 107289936) is 3-[[5-bromo-2-(trifluoromethyl)phenoxy]methyl]pentan-3-amine.
What is the SMILES notation for 3-[[5-bromo-2-(trifluoromethyl)phenoxy]methyl]pentan-3-amine?
The canonical SMILES for 3-[[5-bromo-2-(trifluoromethyl)phenoxy]methyl]pentan-3-amine is CCC(N)(CC)COc1cc(Br)ccc1C(F)(F)F.
What is the InChIKey of 3-[[5-bromo-2-(trifluoromethyl)phenoxy]methyl]pentan-3-amine?
The InChIKey is ZDPAUFPUGGMHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NO/c1-3-12(18,4-2)8-19-11-7-9(14)5-6-10(11)13(15,16)17/h5-7H,3-4,8,18H2,1-2H3.
What are the key properties of 3-[[5-bromo-2-(trifluoromethyl)phenoxy]methyl]pentan-3-amine?
3-[[5-bromo-2-(trifluoromethyl)phenoxy]methyl]pentan-3-amine has a molecular weight of 340.18 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-2-(trifluoromethyl)phenoxy]methyl]pentan-3-amine is sourced from PubChem (CID 107289936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).