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

C20H20ClF6NO2S — CID 87846411

IUPAC2-amino-2-[3-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol
SMILESNC(CO)(CO)CCCc1ccc(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2Cl)cc1
InChIInChI=1S/C20H20ClF6NO2S/c21-17-15(20(25,26)27)8-13(19(22,23)24)9-16(17)31-14-5-3-12(4-6-14)2-1-7-18(28,10-29)11-30/h3-6,8-9,29-30H,1-2,7,10-11,28H2
InChIKeyOVVXWKYMVAABAE-UHFFFAOYSA-N
MW487.89 g/mol
LogP5.53
Rot. Bonds8

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

2-amino-2-[3-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol (PubChem CID 87846411) has the molecular formula C20H20ClF6NO2S and a molecular weight of 487.89 g/mol. Its IUPAC name is 2-amino-2-[3-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[3-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol
PubChem CID87846411
Molecular FormulaC20H20ClF6NO2S
Molecular Weight487.89 g/mol
Exact Mass487.08
IUPAC Name2-amino-2-[3-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol
SMILESNC(CO)(CO)CCCc1ccc(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2Cl)cc1
InChIInChI=1S/C20H20ClF6NO2S/c21-17-15(20(25,26)27)8-13(19(22,23)24)9-16(17)31-14-5-3-12(4-6-14)2-1-7-18(28,10-29)11-30/h3-6,8-9,29-30H,1-2,7,10-11,28H2
InChIKeyOVVXWKYMVAABAE-UHFFFAOYSA-N
XLogP5.53
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.89
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[3-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[3-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol (CID 87846411) is 2-amino-2-[3-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[3-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[3-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol is NC(CO)(CO)CCCc1ccc(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2Cl)cc1.
What is the InChIKey of 2-amino-2-[3-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol?
The InChIKey is OVVXWKYMVAABAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF6NO2S/c21-17-15(20(25,26)27)8-13(19(22,23)24)9-16(17)31-14-5-3-12(4-6-14)2-1-7-18(28,10-29)11-30/h3-6,8-9,29-30H,1-2,7,10-11,28H2.
What are the key properties of 2-amino-2-[3-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol?
2-amino-2-[3-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol has a molecular weight of 487.89 g/mol, XLogP of 5.53, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[3-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol is sourced from PubChem (CID 87846411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).