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

C19H22Cl2F3NO2S — CID 25030317

IUPAC2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-methylpentan-1-ol;hydrochloride
SMILESCC(N)(CO)CCCc1ccc(S(=O)c2cccc(C(F)(F)F)c2)cc1Cl.Cl
InChIInChI=1S/C19H21ClF3NO2S.ClH/c1-18(24,12-25)9-3-4-13-7-8-16(11-17(13)20)27(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
InChIKeyGQSOHJKFIIMIBQ-UHFFFAOYSA-N
MW456.36 g/mol
LogP4.98
Rot. Bonds7

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

2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-methylpentan-1-ol;hydrochloride (PubChem CID 25030317) has the molecular formula C19H22Cl2F3NO2S and a molecular weight of 456.36 g/mol. Its IUPAC name is 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-methylpentan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-methylpentan-1-ol;hydrochloride
PubChem CID25030317
Molecular FormulaC19H22Cl2F3NO2S
Molecular Weight456.36 g/mol
Exact Mass455.07
IUPAC Name2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-methylpentan-1-ol;hydrochloride
SMILESCC(N)(CO)CCCc1ccc(S(=O)c2cccc(C(F)(F)F)c2)cc1Cl.Cl
InChIInChI=1S/C19H21ClF3NO2S.ClH/c1-18(24,12-25)9-3-4-13-7-8-16(11-17(13)20)27(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
InChIKeyGQSOHJKFIIMIBQ-UHFFFAOYSA-N
XLogP4.98
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.36
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Amino-2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol
CID 10112822
2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol
CID 22287557
2-Amino-5-[2-chloro-4-(3-trifluoromethylphenylthio)phenyl]pentane-1-ol hydrochloride
CID 23078179
2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pentan-1-ol
CID 23078180
[2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(hydroxymethyl)pentyl]phosphonic acid
CID 23094208
2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(2-dimethoxyphosphorylethyl)pentan-1-ol;hydrochloride
CID 23094222
2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(2-dimethoxyphosphorylethyl)pentan-1-ol
CID 23094223
tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-(hydroxymethyl)pentan-2-yl]carbamate
CID 23399176
(r)-2-Amino-5-[2-chloro-4-(3-trifluoromethylphenylthio)phenyl]-2-methylpentan-1-ol
CID 24880181
(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol
CID 24890499
(2R)-2-amino-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol
CID 25014617
(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-2-methylpentan-1-ol
CID 25029592

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-methylpentan-1-ol;hydrochloride?
The IUPAC name of 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-methylpentan-1-ol;hydrochloride (CID 25030317) is 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-methylpentan-1-ol;hydrochloride.
What is the SMILES notation for 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-methylpentan-1-ol;hydrochloride?
The canonical SMILES for 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-methylpentan-1-ol;hydrochloride is CC(N)(CO)CCCc1ccc(S(=O)c2cccc(C(F)(F)F)c2)cc1Cl.Cl.
What is the InChIKey of 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-methylpentan-1-ol;hydrochloride?
The InChIKey is GQSOHJKFIIMIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3NO2S.ClH/c1-18(24,12-25)9-3-4-13-7-8-16(11-17(13)20)27(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]sulfinylphenyl]-2-methylpentan-1-ol;hydrochloride?
2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-methylpentan-1-ol;hydrochloride has a molecular weight of 456.36 g/mol, XLogP of 4.98, 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]sulfinylphenyl]-2-methylpentan-1-ol;hydrochloride is sourced from PubChem (CID 25030317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).