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

C20H20ClF6NO2S — CID 22287555

IUPAC2-amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol
SMILESCC(CC(O)C(N)CO)c1ccc(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2Cl)cc1
InChIInChI=1S/C20H20ClF6NO2S/c1-10(6-16(30)15(28)9-29)11-2-4-13(5-3-11)31-17-8-12(19(22,23)24)7-14(18(17)21)20(25,26)27/h2-5,7-8,10,15-16,29-30H,6,9,28H2,1H3
InChIKeySVUIPXJJCDDBLN-UHFFFAOYSA-N
MW487.89 g/mol
LogP5.70
Rot. Bonds7

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

2-amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol (PubChem CID 22287555) has the molecular formula C20H20ClF6NO2S and a molecular weight of 487.89 g/mol. Its IUPAC name is 2-amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol.

Molecular Properties

Compound Name2-amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol
PubChem CID22287555
Molecular FormulaC20H20ClF6NO2S
Molecular Weight487.89 g/mol
Exact Mass487.08
IUPAC Name2-amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol
SMILESCC(CC(O)C(N)CO)c1ccc(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2Cl)cc1
InChIInChI=1S/C20H20ClF6NO2S/c1-10(6-16(30)15(28)9-29)11-2-4-13(5-3-11)31-17-8-12(19(22,23)24)7-14(18(17)21)20(25,26)27/h2-5,7-8,10,15-16,29-30H,6,9,28H2,1H3
InChIKeySVUIPXJJCDDBLN-UHFFFAOYSA-N
XLogP5.70
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.89
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol
CID 22287557
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-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-2-[3-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol
CID 87846411
5-Amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol
CID 87846412
2-Amino-2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-chlorophenyl]propyl]propane-1,3-diol
CID 10117125
2-Amino-2-[3-[2-chloro-4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol
CID 10160010
(3R)-4-amino-7-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylheptan-3-ol
CID 24890501

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol?
The IUPAC name of 2-amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol (CID 22287555) is 2-amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol.
What is the SMILES notation for 2-amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol?
The canonical SMILES for 2-amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol is CC(CC(O)C(N)CO)c1ccc(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2Cl)cc1.
What is the InChIKey of 2-amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol?
The InChIKey is SVUIPXJJCDDBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF6NO2S/c1-10(6-16(30)15(28)9-29)11-2-4-13(5-3-11)31-17-8-12(19(22,23)24)7-14(18(17)21)20(25,26)27/h2-5,7-8,10,15-16,29-30H,6,9,28H2,1H3.
What are the key properties of 2-amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol?
2-amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol has a molecular weight of 487.89 g/mol, XLogP of 5.70, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol is sourced from PubChem (CID 22287555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).