2-[2-(4-methylphenyl)ethylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride

C18H21ClF3NO — CID 44522679

IUPAC2-[2-(4-methylphenyl)ethylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride
SMILESCc1ccc(CCNCC(O)c2cccc(C(F)(F)F)c2)cc1.Cl
InChIInChI=1S/C18H20F3NO.ClH/c1-13-5-7-14(8-6-13)9-10-22-12-17(23)15-3-2-4-16(11-15)18(19,20)21;/h2-8,11,17,22-23H,9-10,12H2,1H3;1H
InChIKeyMHXOKEOMZRJYNS-UHFFFAOYSA-N
MW359.82 g/mol
LogP4.30
Rot. Bonds6

About 2-[2-(4-methylphenyl)ethylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride

2-[2-(4-methylphenyl)ethylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride (PubChem CID 44522679) has the molecular formula C18H21ClF3NO and a molecular weight of 359.82 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)ethylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)ethylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride
PubChem CID44522679
Molecular FormulaC18H21ClF3NO
Molecular Weight359.82 g/mol
Exact Mass359.13
IUPAC Name2-[2-(4-methylphenyl)ethylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride
SMILESCc1ccc(CCNCC(O)c2cccc(C(F)(F)F)c2)cc1.Cl
InChIInChI=1S/C18H20F3NO.ClH/c1-13-5-7-14(8-6-13)9-10-22-12-17(23)15-3-2-4-16(11-15)18(19,20)21;/h2-8,11,17,22-23H,9-10,12H2,1H3;1H
InChIKeyMHXOKEOMZRJYNS-UHFFFAOYSA-N
XLogP4.30
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.82
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)ethylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride?
The IUPAC name of 2-[2-(4-methylphenyl)ethylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride (CID 44522679) is 2-[2-(4-methylphenyl)ethylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride.
What is the SMILES notation for 2-[2-(4-methylphenyl)ethylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride?
The canonical SMILES for 2-[2-(4-methylphenyl)ethylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride is Cc1ccc(CCNCC(O)c2cccc(C(F)(F)F)c2)cc1.Cl.
What is the InChIKey of 2-[2-(4-methylphenyl)ethylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride?
The InChIKey is MHXOKEOMZRJYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO.ClH/c1-13-5-7-14(8-6-13)9-10-22-12-17(23)15-3-2-4-16(11-15)18(19,20)21;/h2-8,11,17,22-23H,9-10,12H2,1H3;1H.
What are the key properties of 2-[2-(4-methylphenyl)ethylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride?
2-[2-(4-methylphenyl)ethylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride has a molecular weight of 359.82 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)ethylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride is sourced from PubChem (CID 44522679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).