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

C21H23F6NO3 — CID 11476479

IUPAC2-amino-2-[3-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]propyl]propane-1,3-diol
SMILESNC(CO)(CO)CCCc1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H23F6NO3/c22-20(23,24)16-8-15(9-17(10-16)21(25,26)27)11-31-18-5-3-14(4-6-18)2-1-7-19(28,12-29)13-30/h3-6,8-10,29-30H,1-2,7,11-13,28H2
InChIKeyWOYQHKKUMRTXGQ-UHFFFAOYSA-N
MW451.41 g/mol
LogP4.31
Rot. Bonds9

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

2-amino-2-[3-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]propyl]propane-1,3-diol (PubChem CID 11476479) has the molecular formula C21H23F6NO3 and a molecular weight of 451.41 g/mol. Its IUPAC name is 2-amino-2-[3-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]propyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[3-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]propyl]propane-1,3-diol
PubChem CID11476479
Molecular FormulaC21H23F6NO3
Molecular Weight451.41 g/mol
Exact Mass451.16
IUPAC Name2-amino-2-[3-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]propyl]propane-1,3-diol
SMILESNC(CO)(CO)CCCc1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H23F6NO3/c22-20(23,24)16-8-15(9-17(10-16)21(25,26)27)11-31-18-5-3-14(4-6-18)2-1-7-19(28,12-29)13-30/h3-6,8-10,29-30H,1-2,7,11-13,28H2
InChIKeyWOYQHKKUMRTXGQ-UHFFFAOYSA-N
XLogP4.31
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 54.31
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-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]propyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[3-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]propyl]propane-1,3-diol (CID 11476479) is 2-amino-2-[3-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]propyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[3-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]propyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[3-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]propyl]propane-1,3-diol is NC(CO)(CO)CCCc1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-amino-2-[3-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]propyl]propane-1,3-diol?
The InChIKey is WOYQHKKUMRTXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F6NO3/c22-20(23,24)16-8-15(9-17(10-16)21(25,26)27)11-31-18-5-3-14(4-6-18)2-1-7-19(28,12-29)13-30/h3-6,8-10,29-30H,1-2,7,11-13,28H2.
What are the key properties of 2-amino-2-[3-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]propyl]propane-1,3-diol?
2-amino-2-[3-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]propyl]propane-1,3-diol has a molecular weight of 451.41 g/mol, XLogP of 4.31, 9 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-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]propyl]propane-1,3-diol is sourced from PubChem (CID 11476479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).