(1S)-1-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-1-amine

C14H20F3NO2 — CID 78932925

IUPAC(1S)-1-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-1-amine
SMILESCC[C@H](N)c1ccccc1OCCCOCC(F)(F)F
InChIInChI=1S/C14H20F3NO2/c1-2-12(18)11-6-3-4-7-13(11)20-9-5-8-19-10-14(15,16)17/h3-4,6-7,12H,2,5,8-10,18H2,1H3/t12-/m0/s1
InChIKeyROYFXQUMFLCTLQ-LBPRGKRZSA-N
MW291.31 g/mol
LogP3.44
Rot. Bonds8

About (1S)-1-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-1-amine

(1S)-1-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-1-amine (PubChem CID 78932925) has the molecular formula C14H20F3NO2 and a molecular weight of 291.31 g/mol. Its IUPAC name is (1S)-1-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-1-amine.

Molecular Properties

Compound Name(1S)-1-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-1-amine
PubChem CID78932925
Molecular FormulaC14H20F3NO2
Molecular Weight291.31 g/mol
Exact Mass291.14
IUPAC Name(1S)-1-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-1-amine
SMILESCC[C@H](N)c1ccccc1OCCCOCC(F)(F)F
InChIInChI=1S/C14H20F3NO2/c1-2-12(18)11-6-3-4-7-13(11)20-9-5-8-19-10-14(15,16)17/h3-4,6-7,12H,2,5,8-10,18H2,1H3/t12-/m0/s1
InChIKeyROYFXQUMFLCTLQ-LBPRGKRZSA-N
XLogP3.44
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.44
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

1-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-1-amine
CID 61491479
(1S)-1-[2-[3-(2-methoxyethoxy)propoxy]phenyl]propan-1-amine
CID 103402915
1-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanol
CID 61491136
(1R)-1-[2-[2-(trifluoromethoxy)ethoxy]phenyl]propan-1-amine
CID 79014750
1-(2-ethoxyphenyl)-2-(4,4,4-trifluorobutoxy)ethanamine
CID 82790189
1-(2-decoxyphenyl)propan-1-amine
CID 63501298
1-(2-nonoxyphenyl)propan-1-amine
CID 43129040
(1R)-1-(2-decoxyphenyl)propan-1-amine
CID 63485887
(1S)-1-(2-ethoxyphenyl)propan-1-amine;hydrochloride
CID 171221746
(1S)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]propan-1-amine
CID 104560938
N-methyl-1-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]propan-1-amine
CID 61492192
(1R)-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-1-amine
CID 103939558

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-1-amine?
The IUPAC name of (1S)-1-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-1-amine (CID 78932925) is (1S)-1-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-1-amine.
What is the SMILES notation for (1S)-1-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-1-amine?
The canonical SMILES for (1S)-1-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-1-amine is CC[C@H](N)c1ccccc1OCCCOCC(F)(F)F.
What is the InChIKey of (1S)-1-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-1-amine?
The InChIKey is ROYFXQUMFLCTLQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20F3NO2/c1-2-12(18)11-6-3-4-7-13(11)20-9-5-8-19-10-14(15,16)17/h3-4,6-7,12H,2,5,8-10,18H2,1H3/t12-/m0/s1.
What are the key properties of (1S)-1-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-1-amine?
(1S)-1-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-1-amine has a molecular weight of 291.31 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-1-amine is sourced from PubChem (CID 78932925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).