(1R)-1-[5-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine

C13H17ClF3NO2 — CID 78932807

IUPAC(1R)-1-[5-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine
SMILESC[C@@H](N)c1cc(Cl)ccc1OCCCOCC(F)(F)F
InChIInChI=1S/C13H17ClF3NO2/c1-9(18)11-7-10(14)3-4-12(11)20-6-2-5-19-8-13(15,16)17/h3-4,7,9H,2,5-6,8,18H2,1H3/t9-/m1/s1
InChIKeyBMJAKUZXTYGCBO-SECBINFHSA-N
MW311.73 g/mol
LogP3.71
Rot. Bonds7

About (1R)-1-[5-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine

(1R)-1-[5-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine (PubChem CID 78932807) has the molecular formula C13H17ClF3NO2 and a molecular weight of 311.73 g/mol. Its IUPAC name is (1R)-1-[5-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[5-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine
PubChem CID78932807
Molecular FormulaC13H17ClF3NO2
Molecular Weight311.73 g/mol
Exact Mass311.09
IUPAC Name(1R)-1-[5-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine
SMILESC[C@@H](N)c1cc(Cl)ccc1OCCCOCC(F)(F)F
InChIInChI=1S/C13H17ClF3NO2/c1-9(18)11-7-10(14)3-4-12(11)20-6-2-5-19-8-13(15,16)17/h3-4,7,9H,2,5-6,8,18H2,1H3/t9-/m1/s1
InChIKeyBMJAKUZXTYGCBO-SECBINFHSA-N
XLogP3.71
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R)-1-[5-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine?
The IUPAC name of (1R)-1-[5-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine (CID 78932807) is (1R)-1-[5-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine.
What is the SMILES notation for (1R)-1-[5-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine?
The canonical SMILES for (1R)-1-[5-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine is C[C@@H](N)c1cc(Cl)ccc1OCCCOCC(F)(F)F.
What is the InChIKey of (1R)-1-[5-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine?
The InChIKey is BMJAKUZXTYGCBO-SECBINFHSA-N. The full InChI is InChI=1S/C13H17ClF3NO2/c1-9(18)11-7-10(14)3-4-12(11)20-6-2-5-19-8-13(15,16)17/h3-4,7,9H,2,5-6,8,18H2,1H3/t9-/m1/s1.
What are the key properties of (1R)-1-[5-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine?
(1R)-1-[5-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine has a molecular weight of 311.73 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine is sourced from PubChem (CID 78932807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).