2-(3,4,5-trifluorophenyl)propan-2-amine;hydrochloride

C9H11ClF3N — CID 154857245

IUPAC2-(3,4,5-trifluorophenyl)propan-2-amine;hydrochloride
SMILESCC(C)(N)c1cc(F)c(F)c(F)c1.Cl
InChIInChI=1S/C9H10F3N.ClH/c1-9(2,13)5-3-6(10)8(12)7(11)4-5;/h3-4H,13H2,1-2H3;1H
InChIKeyBDUBJQHMTQTTRB-UHFFFAOYSA-N
MW225.64 g/mol
LogP2.72
Rot. Bonds1

About 2-(3,4,5-trifluorophenyl)propan-2-amine;hydrochloride

2-(3,4,5-trifluorophenyl)propan-2-amine;hydrochloride (PubChem CID 154857245) has the molecular formula C9H11ClF3N and a molecular weight of 225.64 g/mol. Its IUPAC name is 2-(3,4,5-trifluorophenyl)propan-2-amine;hydrochloride.

Molecular Properties

Compound Name2-(3,4,5-trifluorophenyl)propan-2-amine;hydrochloride
PubChem CID154857245
Molecular FormulaC9H11ClF3N
Molecular Weight225.64 g/mol
Exact Mass225.05
IUPAC Name2-(3,4,5-trifluorophenyl)propan-2-amine;hydrochloride
SMILESCC(C)(N)c1cc(F)c(F)c(F)c1.Cl
InChIInChI=1S/C9H10F3N.ClH/c1-9(2,13)5-3-6(10)8(12)7(11)4-5;/h3-4H,13H2,1-2H3;1H
InChIKeyBDUBJQHMTQTTRB-UHFFFAOYSA-N
XLogP2.72
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.64
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trifluorophenyl)propan-2-amine;hydrochloride?
The IUPAC name of 2-(3,4,5-trifluorophenyl)propan-2-amine;hydrochloride (CID 154857245) is 2-(3,4,5-trifluorophenyl)propan-2-amine;hydrochloride.
What is the SMILES notation for 2-(3,4,5-trifluorophenyl)propan-2-amine;hydrochloride?
The canonical SMILES for 2-(3,4,5-trifluorophenyl)propan-2-amine;hydrochloride is CC(C)(N)c1cc(F)c(F)c(F)c1.Cl.
What is the InChIKey of 2-(3,4,5-trifluorophenyl)propan-2-amine;hydrochloride?
The InChIKey is BDUBJQHMTQTTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N.ClH/c1-9(2,13)5-3-6(10)8(12)7(11)4-5;/h3-4H,13H2,1-2H3;1H.
What are the key properties of 2-(3,4,5-trifluorophenyl)propan-2-amine;hydrochloride?
2-(3,4,5-trifluorophenyl)propan-2-amine;hydrochloride has a molecular weight of 225.64 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trifluorophenyl)propan-2-amine;hydrochloride is sourced from PubChem (CID 154857245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).