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

C20H25ClF3NO — CID 44522704

IUPAC2-[1-(2,4-dimethylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride
SMILESCc1ccc(CC(C)NCC(O)c2cccc(C(F)(F)F)c2)c(C)c1.Cl
InChIInChI=1S/C20H24F3NO.ClH/c1-13-7-8-16(14(2)9-13)10-15(3)24-12-19(25)17-5-4-6-18(11-17)20(21,22)23;/h4-9,11,15,19,24-25H,10,12H2,1-3H3;1H
InChIKeyKVQJXDDORNSNQJ-UHFFFAOYSA-N
MW387.87 g/mol
LogP5.00
Rot. Bonds6

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

2-[1-(2,4-dimethylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride (PubChem CID 44522704) has the molecular formula C20H25ClF3NO and a molecular weight of 387.87 g/mol. Its IUPAC name is 2-[1-(2,4-dimethylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[1-(2,4-dimethylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride
PubChem CID44522704
Molecular FormulaC20H25ClF3NO
Molecular Weight387.87 g/mol
Exact Mass387.16
IUPAC Name2-[1-(2,4-dimethylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride
SMILESCc1ccc(CC(C)NCC(O)c2cccc(C(F)(F)F)c2)c(C)c1.Cl
InChIInChI=1S/C20H24F3NO.ClH/c1-13-7-8-16(14(2)9-13)10-15(3)24-12-19(25)17-5-4-6-18(11-17)20(21,22)23;/h4-9,11,15,19,24-25H,10,12H2,1-3H3;1H
InChIKeyKVQJXDDORNSNQJ-UHFFFAOYSA-N
XLogP5.00
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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alpha-(((1-Methylethyl)amino)methyl)benzenemethanol
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Benzenemethanol, alpha-((1R)-1-(methylamino)ethyl)-, hydrochloride, (alphaS)-
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AN-1792
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Benzyl alcohol, alpha-(phenethylamino)methyl-
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alpha-((Cyclohexylamino)methyl)benzenemethanol
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2-(Benzylamino)-1-[3-(trifluoromethyl)phenyl]ethan-1-ol
CID 23647917
2-{[(2-Methylphenyl)methyl]amino}-1-[3-(trifluoromethyl)phenyl]ethan-1-ol
CID 23647918

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dimethylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride?
The IUPAC name of 2-[1-(2,4-dimethylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride (CID 44522704) is 2-[1-(2,4-dimethylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride.
What is the SMILES notation for 2-[1-(2,4-dimethylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride?
The canonical SMILES for 2-[1-(2,4-dimethylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride is Cc1ccc(CC(C)NCC(O)c2cccc(C(F)(F)F)c2)c(C)c1.Cl.
What is the InChIKey of 2-[1-(2,4-dimethylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride?
The InChIKey is KVQJXDDORNSNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3NO.ClH/c1-13-7-8-16(14(2)9-13)10-15(3)24-12-19(25)17-5-4-6-18(11-17)20(21,22)23;/h4-9,11,15,19,24-25H,10,12H2,1-3H3;1H.
What are the key properties of 2-[1-(2,4-dimethylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride?
2-[1-(2,4-dimethylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride has a molecular weight of 387.87 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dimethylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride is sourced from PubChem (CID 44522704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).