1-(2,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethoxy)ethanamine

C12H16F3NO3 — CID 82712048

IUPAC1-(2,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethoxy)ethanamine
SMILESCOc1ccc(OC)c(C(C)NOCC(F)(F)F)c1
InChIInChI=1S/C12H16F3NO3/c1-8(16-19-7-12(13,14)15)10-6-9(17-2)4-5-11(10)18-3/h4-6,8,16H,7H2,1-3H3
InChIKeyLQSHZQXMNLBJEK-UHFFFAOYSA-N
MW279.26 g/mol
LogP2.85
Rot. Bonds6

About 1-(2,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethoxy)ethanamine

1-(2,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 82712048) has the molecular formula C12H16F3NO3 and a molecular weight of 279.26 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID82712048
Molecular FormulaC12H16F3NO3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC Name1-(2,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethoxy)ethanamine
SMILESCOc1ccc(OC)c(C(C)NOCC(F)(F)F)c1
InChIInChI=1S/C12H16F3NO3/c1-8(16-19-7-12(13,14)15)10-6-9(17-2)4-5-11(10)18-3/h4-6,8,16H,7H2,1-3H3
InChIKeyLQSHZQXMNLBJEK-UHFFFAOYSA-N
XLogP2.85
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxy-5-methylphenyl)-N-(2,2,2-trifluoroethoxy)ethanamine
CID 82712609
4-methoxy-2-[1-(2,2,2-trifluoroethoxyamino)ethyl]phenol
CID 82712637
1-(2,5-dimethoxyphenyl)-N-ethoxyethanamine
CID 82709740
(1S)-1-(2,5-dimethoxyphenyl)-N-methylethanamine
CID 40516621
1-(2,5-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 16790008
3-[1-(2,5-dimethoxyphenyl)ethylamino]-1,1,1-trifluoropropan-2-ol
CID 103778618
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51272702
2-N-[1-(2,5-dimethoxyphenyl)ethyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 82944858
2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethoxybenzene
CID 103210551
1-(2,5-difluorophenyl)-N-(2,2,2-trifluoroethoxy)ethanamine
CID 82712392
N-[1-(2,5-dimethoxyphenyl)ethyl]-2,2,3,3-tetrafluoropropanamide
CID 103732147
2-(1-isocyanoethyl)-1,4-dimethoxybenzene
CID 4538904

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethoxy)ethanamine (CID 82712048) is 1-(2,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethoxy)ethanamine is COc1ccc(OC)c(C(C)NOCC(F)(F)F)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is LQSHZQXMNLBJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3/c1-8(16-19-7-12(13,14)15)10-6-9(17-2)4-5-11(10)18-3/h4-6,8,16H,7H2,1-3H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethoxy)ethanamine?
1-(2,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 279.26 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 82712048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).