2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol

C19H21ClF3NO2S — CID 22287557

IUPAC2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol
SMILESCC(CC(O)C(N)CO)c1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C19H21ClF3NO2S/c1-11(7-18(26)17(24)10-25)15-6-5-14(9-16(15)20)27-13-4-2-3-12(8-13)19(21,22)23/h2-6,8-9,11,17-18,25-26H,7,10,24H2,1H3
InChIKeyLDFOMVAFUHYYEF-UHFFFAOYSA-N
MW419.90 g/mol
LogP4.68
Rot. Bonds7

About 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol

2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol (PubChem CID 22287557) has the molecular formula C19H21ClF3NO2S and a molecular weight of 419.90 g/mol. Its IUPAC name is 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol.

Molecular Properties

Compound Name2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol
PubChem CID22287557
Molecular FormulaC19H21ClF3NO2S
Molecular Weight419.90 g/mol
Exact Mass419.09
IUPAC Name2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol
SMILESCC(CC(O)C(N)CO)c1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C19H21ClF3NO2S/c1-11(7-18(26)17(24)10-25)15-6-5-14(9-16(15)20)27-13-4-2-3-12(8-13)19(21,22)23/h2-6,8-9,11,17-18,25-26H,7,10,24H2,1H3
InChIKeyLDFOMVAFUHYYEF-UHFFFAOYSA-N
XLogP4.68
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.90
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-Amino-2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol
CID 10112822
tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,3-dihydroxyhexan-2-yl]carbamate
CID 22287553
2-Amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol
CID 22287555
2-Amino-5-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol
CID 22287574
2-Amino-5-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol
CID 22287583
2-t-Butoxycarbonylamino-5-[2-chloro-4-(3-trifluoromethylphenylthio)phenyl]pentane-1-ol
CID 23078141
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
CID 23094223
(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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol?
The IUPAC name of 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol (CID 22287557) is 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol.
What is the SMILES notation for 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol?
The canonical SMILES for 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol is CC(CC(O)C(N)CO)c1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl.
What is the InChIKey of 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol?
The InChIKey is LDFOMVAFUHYYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3NO2S/c1-11(7-18(26)17(24)10-25)15-6-5-14(9-16(15)20)27-13-4-2-3-12(8-13)19(21,22)23/h2-6,8-9,11,17-18,25-26H,7,10,24H2,1H3.
What are the key properties of 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol?
2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol has a molecular weight of 419.90 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol is sourced from PubChem (CID 22287557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).