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

C19H21ClF3NO2S — CID 10112822

IUPAC2-amino-2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol
SMILESNC(CO)(CO)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C19H21ClF3NO2S/c20-17-10-16(27-15-5-1-4-14(9-15)19(21,22)23)7-6-13(17)3-2-8-18(24,11-25)12-26/h1,4-7,9-10,25-26H,2-3,8,11-12,24H2
InChIKeyRCQLRUQEODOKQV-UHFFFAOYSA-N
MW419.90 g/mol
LogP4.51
Rot. Bonds8

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

2-amino-2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol (PubChem CID 10112822) has the molecular formula C19H21ClF3NO2S and a molecular weight of 419.90 g/mol. Its IUPAC name is 2-amino-2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol
PubChem CID10112822
Molecular FormulaC19H21ClF3NO2S
Molecular Weight419.90 g/mol
Exact Mass419.09
IUPAC Name2-amino-2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol
SMILESNC(CO)(CO)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C19H21ClF3NO2S/c20-17-10-16(27-15-5-1-4-14(9-15)19(21,22)23)7-6-13(17)3-2-8-18(24,11-25)12-26/h1,4-7,9-10,25-26H,2-3,8,11-12,24H2
InChIKeyRCQLRUQEODOKQV-UHFFFAOYSA-N
XLogP4.51
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.90
LogP ≤ 54.51
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-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol (CID 10112822) is 2-amino-2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol is NC(CO)(CO)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl.
What is the InChIKey of 2-amino-2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol?
The InChIKey is RCQLRUQEODOKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3NO2S/c20-17-10-16(27-15-5-1-4-14(9-15)19(21,22)23)7-6-13(17)3-2-8-18(24,11-25)12-26/h1,4-7,9-10,25-26H,2-3,8,11-12,24H2.
What are the key properties of 2-amino-2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol?
2-amino-2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol has a molecular weight of 419.90 g/mol, XLogP of 4.51, 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-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol is sourced from PubChem (CID 10112822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).