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

C19H22Cl2F3NOS — CID 67106091

IUPAC(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride
SMILESC[C@](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/t18-;/m1./s1
InChIKeyXSAMFFJJSVJUGB-GMUIIQOCSA-N
MW440.36 g/mol
LogP5.96
Rot. Bonds7

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

(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride (PubChem CID 67106091) has the molecular formula C19H22Cl2F3NOS and a molecular weight of 440.36 g/mol. Its IUPAC name is (2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride
PubChem CID67106091
Molecular FormulaC19H22Cl2F3NOS
Molecular Weight440.36 g/mol
Exact Mass439.08
IUPAC Name(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride
SMILESC[C@](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/t18-;/m1./s1
InChIKeyXSAMFFJJSVJUGB-GMUIIQOCSA-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

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

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Related Compounds

2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol;hydrochloride
CID 68588401
(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-1-phosphanylpentan-2-amine
CID 141196798
tert-butyl N-[1-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4-(hydroxymethyl)heptan-4-yl]carbamate
CID 68588132
(2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-1-phosphanylpentan-2-amine
CID 141196809
2-amino-5-[2-chloro-4-(2,4,5-trifluoro-3-methylphenyl)sulfanylphenyl]-2-methylpentan-1-ol
CID 87271001
[(2R)-2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentyl]phosphonic acid
CID 69035628
[(2R)-2-amino-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-2-methylpentyl]phosphonic acid
CID 69006579
2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]butane-1,4-diol;hydrochloride
CID 23078200
(2R)-2-amino-5-[2-chloro-4-(3-propylphenoxy)phenyl]-2-methylpentan-1-ol;hydrochloride
CID 68588137
[3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1,1-difluoro-2-hydroxy-3-(hydroxymethyl)hexoxy]-hydroxy-oxophosphanium
CID 162621590
(2R)-2-amino-2-[3-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
CID 66678514
4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-methylbutan-2-amine
CID 141197585

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride?
The IUPAC name of (2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride (CID 67106091) is (2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride.
What is the SMILES notation for (2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride?
The canonical SMILES for (2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride is C[C@](N)(CO)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl.Cl.
What is the InChIKey of (2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride?
The InChIKey is XSAMFFJJSVJUGB-GMUIIQOCSA-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/t18-;/m1./s1.
What are the key properties of (2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride?
(2R)-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 (2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride is sourced from PubChem (CID 67106091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).