2-[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine

C13H18F3NO2 — CID 115517679

IUPAC2-[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine
SMILESCOc1cc(CCN)ccc1OCCCC(F)(F)F
InChIInChI=1S/C13H18F3NO2/c1-18-12-9-10(5-7-17)3-4-11(12)19-8-2-6-13(14,15)16/h3-4,9H,2,5-8,17H2,1H3
InChIKeyUZYYSQIVTTWANO-UHFFFAOYSA-N
MW277.29 g/mol
LogP2.92
Rot. Bonds7

About 2-[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine

2-[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine (PubChem CID 115517679) has the molecular formula C13H18F3NO2 and a molecular weight of 277.29 g/mol. Its IUPAC name is 2-[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine.

Molecular Properties

Compound Name2-[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine
PubChem CID115517679
Molecular FormulaC13H18F3NO2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name2-[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine
SMILESCOc1cc(CCN)ccc1OCCCC(F)(F)F
InChIInChI=1S/C13H18F3NO2/c1-18-12-9-10(5-7-17)3-4-11(12)19-8-2-6-13(14,15)16/h3-4,9H,2,5-8,17H2,1H3
InChIKeyUZYYSQIVTTWANO-UHFFFAOYSA-N
XLogP2.92
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine
CID 107692637
2-[4-[3-(2-fluorophenyl)propoxy]-3-methoxyphenyl]ethanamine
CID 91159456
2-[3-(3,3-dimethylbutoxy)-4-methoxyphenyl]ethanamine
CID 54958248
2-(3,4-dimethoxyphenyl)ethanamine;hydroiodide
CID 46741035
2-[4-[2-(2-tert-butyl-4-ethylphenoxy)ethoxy]-3-methoxyphenyl]ethanamine
CID 20984719
2-[3-methoxy-4-(2-propan-2-yloxyethoxy)phenyl]ethanamine
CID 54958174
3-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-1-amine
CID 170867447
3-[3-methoxy-4-(2-methoxyethoxy)phenyl]propan-1-amine
CID 170879181
2-(4-methoxy-3-pentoxyphenyl)ethanamine
CID 11096640
2-[4-[2-(2,4-dichlorophenoxy)ethoxy]-3-methoxyphenyl]ethanamine
CID 22685432
2-[3,5-dimethoxy-4-(3,3,3-trifluoropropoxy)phenyl]ethanamine;hydrochloride
CID 175787440
2-[4-methoxy-3-(3-methoxypropoxy)phenyl]ethanamine;propane
CID 145237576

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine?
The IUPAC name of 2-[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine (CID 115517679) is 2-[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine.
What is the SMILES notation for 2-[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine?
The canonical SMILES for 2-[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine is COc1cc(CCN)ccc1OCCCC(F)(F)F.
What is the InChIKey of 2-[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine?
The InChIKey is UZYYSQIVTTWANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2/c1-18-12-9-10(5-7-17)3-4-11(12)19-8-2-6-13(14,15)16/h3-4,9H,2,5-8,17H2,1H3.
What are the key properties of 2-[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine?
2-[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine has a molecular weight of 277.29 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine is sourced from PubChem (CID 115517679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).