2-[3,5-dimethoxy-4-(3,3,3-trifluoropropoxy)phenyl]ethanamine;hydrochloride

C13H19ClF3NO3 — CID 175787440

IUPAC2-[3,5-dimethoxy-4-(3,3,3-trifluoropropoxy)phenyl]ethanamine;hydrochloride
SMILESCOc1cc(CCN)cc(OC)c1OCCC(F)(F)F.Cl
InChIInChI=1S/C13H18F3NO3.ClH/c1-18-10-7-9(3-5-17)8-11(19-2)12(10)20-6-4-13(14,15)16;/h7-8H,3-6,17H2,1-2H3;1H
InChIKeyIZYUBJFOGGZBQV-UHFFFAOYSA-N
MW329.75 g/mol
LogP2.96
Rot. Bonds7

About 2-[3,5-dimethoxy-4-(3,3,3-trifluoropropoxy)phenyl]ethanamine;hydrochloride

2-[3,5-dimethoxy-4-(3,3,3-trifluoropropoxy)phenyl]ethanamine;hydrochloride (PubChem CID 175787440) has the molecular formula C13H19ClF3NO3 and a molecular weight of 329.75 g/mol. Its IUPAC name is 2-[3,5-dimethoxy-4-(3,3,3-trifluoropropoxy)phenyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-[3,5-dimethoxy-4-(3,3,3-trifluoropropoxy)phenyl]ethanamine;hydrochloride
PubChem CID175787440
Molecular FormulaC13H19ClF3NO3
Molecular Weight329.75 g/mol
Exact Mass329.10
IUPAC Name2-[3,5-dimethoxy-4-(3,3,3-trifluoropropoxy)phenyl]ethanamine;hydrochloride
SMILESCOc1cc(CCN)cc(OC)c1OCCC(F)(F)F.Cl
InChIInChI=1S/C13H18F3NO3.ClH/c1-18-10-7-9(3-5-17)8-11(19-2)12(10)20-6-4-13(14,15)16;/h7-8H,3-6,17H2,1-2H3;1H
InChIKeyIZYUBJFOGGZBQV-UHFFFAOYSA-N
XLogP2.96
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.75
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-chloro-3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]ethanamine
CID 104666826
2-[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine
CID 115517679
2-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]ethanamine
CID 81114019
2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethanamine;hydrochloride
CID 146049973
[3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]methanamine
CID 64552071
2-[3-(3,3-dimethylbutoxy)-4-methoxyphenyl]ethanamine
CID 54958248
2-[3-chloro-5-methoxy-4-(2-phenylethoxy)phenyl]ethanamine
CID 20986329
2-[3-bromo-4-(3-ethoxypropoxy)-5-methoxyphenyl]ethanamine
CID 65180503
2-[3-chloro-5-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]ethanamine
CID 22683993
2-[4-[2-(4-tert-butylphenoxy)ethoxy]-3-chloro-5-methoxyphenyl]ethanamine
CID 20985649
[3,5-dimethoxy-4-(4-methoxybutoxy)phenyl]methanamine
CID 104646966
2-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]ethanamine
CID 60906197

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethoxy-4-(3,3,3-trifluoropropoxy)phenyl]ethanamine;hydrochloride?
The IUPAC name of 2-[3,5-dimethoxy-4-(3,3,3-trifluoropropoxy)phenyl]ethanamine;hydrochloride (CID 175787440) is 2-[3,5-dimethoxy-4-(3,3,3-trifluoropropoxy)phenyl]ethanamine;hydrochloride.
What is the SMILES notation for 2-[3,5-dimethoxy-4-(3,3,3-trifluoropropoxy)phenyl]ethanamine;hydrochloride?
The canonical SMILES for 2-[3,5-dimethoxy-4-(3,3,3-trifluoropropoxy)phenyl]ethanamine;hydrochloride is COc1cc(CCN)cc(OC)c1OCCC(F)(F)F.Cl.
What is the InChIKey of 2-[3,5-dimethoxy-4-(3,3,3-trifluoropropoxy)phenyl]ethanamine;hydrochloride?
The InChIKey is IZYUBJFOGGZBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO3.ClH/c1-18-10-7-9(3-5-17)8-11(19-2)12(10)20-6-4-13(14,15)16;/h7-8H,3-6,17H2,1-2H3;1H.
What are the key properties of 2-[3,5-dimethoxy-4-(3,3,3-trifluoropropoxy)phenyl]ethanamine;hydrochloride?
2-[3,5-dimethoxy-4-(3,3,3-trifluoropropoxy)phenyl]ethanamine;hydrochloride has a molecular weight of 329.75 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethoxy-4-(3,3,3-trifluoropropoxy)phenyl]ethanamine;hydrochloride is sourced from PubChem (CID 175787440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).