(1S)-1-[4-[2-(trifluoromethoxy)ethoxy]phenyl]propan-1-amine

C12H16F3NO2 — CID 79014746

IUPAC(1S)-1-[4-[2-(trifluoromethoxy)ethoxy]phenyl]propan-1-amine
SMILESCC[C@H](N)c1ccc(OCCOC(F)(F)F)cc1
InChIInChI=1S/C12H16F3NO2/c1-2-11(16)9-3-5-10(6-4-9)17-7-8-18-12(13,14)15/h3-6,11H,2,7-8,16H2,1H3/t11-/m0/s1
InChIKeyVGFNZKWBHRULHO-NSHDSACASA-N
MW263.26 g/mol
LogP3.01
Rot. Bonds6

About (1S)-1-[4-[2-(trifluoromethoxy)ethoxy]phenyl]propan-1-amine

(1S)-1-[4-[2-(trifluoromethoxy)ethoxy]phenyl]propan-1-amine (PubChem CID 79014746) has the molecular formula C12H16F3NO2 and a molecular weight of 263.26 g/mol. Its IUPAC name is (1S)-1-[4-[2-(trifluoromethoxy)ethoxy]phenyl]propan-1-amine.

Molecular Properties

Compound Name(1S)-1-[4-[2-(trifluoromethoxy)ethoxy]phenyl]propan-1-amine
PubChem CID79014746
Molecular FormulaC12H16F3NO2
Molecular Weight263.26 g/mol
Exact Mass263.11
IUPAC Name(1S)-1-[4-[2-(trifluoromethoxy)ethoxy]phenyl]propan-1-amine
SMILESCC[C@H](N)c1ccc(OCCOC(F)(F)F)cc1
InChIInChI=1S/C12H16F3NO2/c1-2-11(16)9-3-5-10(6-4-9)17-7-8-18-12(13,14)15/h3-6,11H,2,7-8,16H2,1H3/t11-/m0/s1
InChIKeyVGFNZKWBHRULHO-NSHDSACASA-N
XLogP3.01
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 53.01
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

(1R)-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-1-amine
CID 103939568
(1S)-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-1-amine
CID 113355509
1-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]propan-1-amine
CID 61492150
1-[4-(2-ethoxyethoxy)phenyl]propan-1-amine
CID 43457024
1-(4-propoxyphenyl)propan-1-amine
CID 16783118
(1R)-1-[4-[2-(4-bromophenoxy)ethoxy]phenyl]propan-1-amine
CID 63367661
(1R)-1-[4-(2-propoxyethoxy)phenyl]propan-1-amine
CID 106450348
2-[2-[4-[(1S)-1-aminopropyl]phenoxy]ethoxy]ethanol
CID 78937234
1-[4-(3-ethoxypropoxy)phenyl]propan-1-amine
CID 65175902
(1S)-1-(4-octoxyphenyl)propan-1-amine
CID 78944099
(1R)-1-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]propan-1-amine
CID 29004969
(1S)-1-[4-[2-(3-methoxypropoxy)ethoxy]phenyl]propan-1-amine
CID 103177829

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[2-(trifluoromethoxy)ethoxy]phenyl]propan-1-amine?
The IUPAC name of (1S)-1-[4-[2-(trifluoromethoxy)ethoxy]phenyl]propan-1-amine (CID 79014746) is (1S)-1-[4-[2-(trifluoromethoxy)ethoxy]phenyl]propan-1-amine.
What is the SMILES notation for (1S)-1-[4-[2-(trifluoromethoxy)ethoxy]phenyl]propan-1-amine?
The canonical SMILES for (1S)-1-[4-[2-(trifluoromethoxy)ethoxy]phenyl]propan-1-amine is CC[C@H](N)c1ccc(OCCOC(F)(F)F)cc1.
What is the InChIKey of (1S)-1-[4-[2-(trifluoromethoxy)ethoxy]phenyl]propan-1-amine?
The InChIKey is VGFNZKWBHRULHO-NSHDSACASA-N. The full InChI is InChI=1S/C12H16F3NO2/c1-2-11(16)9-3-5-10(6-4-9)17-7-8-18-12(13,14)15/h3-6,11H,2,7-8,16H2,1H3/t11-/m0/s1.
What are the key properties of (1S)-1-[4-[2-(trifluoromethoxy)ethoxy]phenyl]propan-1-amine?
(1S)-1-[4-[2-(trifluoromethoxy)ethoxy]phenyl]propan-1-amine has a molecular weight of 263.26 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[2-(trifluoromethoxy)ethoxy]phenyl]propan-1-amine is sourced from PubChem (CID 79014746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).