2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride

C19H22Cl2F3NOS — CID 25030104

IUPAC2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride
SMILESCC(N)(CO)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl.Cl
InChIInChI=1S/C19H21ClF3NOS.ClH/c1-18(24,12-25)9-3-4-13-7-8-16(11-17(13)20)26-15-6-2-5-14(10-15)19(21,22)23;/h2,5-8,10-11,25H,3-4,9,12,24H2,1H3;1H
InChIKeyXSAMFFJJSVJUGB-UHFFFAOYSA-N
MW440.36 g/mol
LogP5.96
Rot. Bonds7

About 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride

2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride (PubChem CID 25030104) has the molecular formula C19H22Cl2F3NOS and a molecular weight of 440.36 g/mol. Its IUPAC name is 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride
PubChem CID25030104
Molecular FormulaC19H22Cl2F3NOS
Molecular Weight440.36 g/mol
Exact Mass439.08
IUPAC Name2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride
SMILESCC(N)(CO)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl.Cl
InChIInChI=1S/C19H21ClF3NOS.ClH/c1-18(24,12-25)9-3-4-13-7-8-16(11-17(13)20)26-15-6-2-5-14(10-15)19(21,22)23;/h2,5-8,10-11,25H,3-4,9,12,24H2,1H3;1H
InChIKeyXSAMFFJJSVJUGB-UHFFFAOYSA-N
XLogP5.96
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.36
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride?
The IUPAC name of 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride (CID 25030104) is 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride.
What is the SMILES notation for 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride?
The canonical SMILES for 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride is CC(N)(CO)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl.Cl.
What is the InChIKey of 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride?
The InChIKey is XSAMFFJJSVJUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3NOS.ClH/c1-18(24,12-25)9-3-4-13-7-8-16(11-17(13)20)26-15-6-2-5-14(10-15)19(21,22)23;/h2,5-8,10-11,25H,3-4,9,12,24H2,1H3;1H.
What are the key properties of 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride?
2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride has a molecular weight of 440.36 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride is sourced from PubChem (CID 25030104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).