2-[1-(3-fluoro-4-methylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride

C19H22ClF4NO — CID 44522766

IUPAC2-[1-(3-fluoro-4-methylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride
SMILESCc1ccc(CC(C)NCC(O)c2cccc(C(F)(F)F)c2)cc1F.Cl
InChIInChI=1S/C19H21F4NO.ClH/c1-12-6-7-14(9-17(12)20)8-13(2)24-11-18(25)15-4-3-5-16(10-15)19(21,22)23;/h3-7,9-10,13,18,24-25H,8,11H2,1-2H3;1H
InChIKeyPVGOKGDHOAYLHP-UHFFFAOYSA-N
MW391.84 g/mol
LogP4.83
Rot. Bonds6

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

2-[1-(3-fluoro-4-methylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride (PubChem CID 44522766) has the molecular formula C19H22ClF4NO and a molecular weight of 391.84 g/mol. Its IUPAC name is 2-[1-(3-fluoro-4-methylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[1-(3-fluoro-4-methylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride
PubChem CID44522766
Molecular FormulaC19H22ClF4NO
Molecular Weight391.84 g/mol
Exact Mass391.13
IUPAC Name2-[1-(3-fluoro-4-methylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride
SMILESCc1ccc(CC(C)NCC(O)c2cccc(C(F)(F)F)c2)cc1F.Cl
InChIInChI=1S/C19H21F4NO.ClH/c1-12-6-7-14(9-17(12)20)8-13(2)24-11-18(25)15-4-3-5-16(10-15)19(21,22)23;/h3-7,9-10,13,18,24-25H,8,11H2,1-2H3;1H
InChIKeyPVGOKGDHOAYLHP-UHFFFAOYSA-N
XLogP4.83
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.84
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluoro-4-methylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride?
The IUPAC name of 2-[1-(3-fluoro-4-methylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride (CID 44522766) is 2-[1-(3-fluoro-4-methylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride.
What is the SMILES notation for 2-[1-(3-fluoro-4-methylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride?
The canonical SMILES for 2-[1-(3-fluoro-4-methylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride is Cc1ccc(CC(C)NCC(O)c2cccc(C(F)(F)F)c2)cc1F.Cl.
What is the InChIKey of 2-[1-(3-fluoro-4-methylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride?
The InChIKey is PVGOKGDHOAYLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4NO.ClH/c1-12-6-7-14(9-17(12)20)8-13(2)24-11-18(25)15-4-3-5-16(10-15)19(21,22)23;/h3-7,9-10,13,18,24-25H,8,11H2,1-2H3;1H.
What are the key properties of 2-[1-(3-fluoro-4-methylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride?
2-[1-(3-fluoro-4-methylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride has a molecular weight of 391.84 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluoro-4-methylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride is sourced from PubChem (CID 44522766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).