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

C20H20ClF6NO2S — CID 87846412

IUPAC5-amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol
SMILESCC(N)(CC(O)CCO)c1ccc(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2Cl)cc1
InChIInChI=1S/C20H20ClF6NO2S/c1-18(28,10-13(30)6-7-29)11-2-4-14(5-3-11)31-16-9-12(19(22,23)24)8-15(17(16)21)20(25,26)27/h2-5,8-9,13,29-30H,6-7,10,28H2,1H3
InChIKeyGMPWDGRMKSWHMK-UHFFFAOYSA-N
MW487.89 g/mol
LogP5.84
Rot. Bonds7

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

5-amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol (PubChem CID 87846412) has the molecular formula C20H20ClF6NO2S and a molecular weight of 487.89 g/mol. Its IUPAC name is 5-amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol.

Molecular Properties

Compound Name5-amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol
PubChem CID87846412
Molecular FormulaC20H20ClF6NO2S
Molecular Weight487.89 g/mol
Exact Mass487.08
IUPAC Name5-amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol
SMILESCC(N)(CC(O)CCO)c1ccc(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2Cl)cc1
InChIInChI=1S/C20H20ClF6NO2S/c1-18(28,10-13(30)6-7-29)11-2-4-14(5-3-11)31-16-9-12(19(22,23)24)8-15(17(16)21)20(25,26)27/h2-5,8-9,13,29-30H,6-7,10,28H2,1H3
InChIKeyGMPWDGRMKSWHMK-UHFFFAOYSA-N
XLogP5.84
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 ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol?
The IUPAC name of 5-amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol (CID 87846412) is 5-amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol.
What is the SMILES notation for 5-amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol?
The canonical SMILES for 5-amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol is CC(N)(CC(O)CCO)c1ccc(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2Cl)cc1.
What is the InChIKey of 5-amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol?
The InChIKey is GMPWDGRMKSWHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF6NO2S/c1-18(28,10-13(30)6-7-29)11-2-4-14(5-3-11)31-16-9-12(19(22,23)24)8-15(17(16)21)20(25,26)27/h2-5,8-9,13,29-30H,6-7,10,28H2,1H3.
What are the key properties of 5-amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol?
5-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 5.84, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol is sourced from PubChem (CID 87846412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).