2-amino-2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propane-1,3-diol

C21H23F6NO3 — CID 46196246

IUPAC2-amino-2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propane-1,3-diol
SMILESNC(CO)(CO)c1ccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc2c1
InChIInChI=1S/C21H23F6NO3/c22-20(23,24)13-2-5-15(6-3-13)31-17-8-1-12-9-14(19(28,10-29)11-30)4-7-16(12)18(17)21(25,26)27/h1,4,7-9,13,15,29-30H,2-3,5-6,10-11,28H2
InChIKeyRLJBRTMTRKXQBK-UHFFFAOYSA-N
MW451.41 g/mol
LogP4.50
Rot. Bonds5

About 2-amino-2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propane-1,3-diol

2-amino-2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propane-1,3-diol (PubChem CID 46196246) has the molecular formula C21H23F6NO3 and a molecular weight of 451.41 g/mol. Its IUPAC name is 2-amino-2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propane-1,3-diol
PubChem CID46196246
Molecular FormulaC21H23F6NO3
Molecular Weight451.41 g/mol
Exact Mass451.16
IUPAC Name2-amino-2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propane-1,3-diol
SMILESNC(CO)(CO)c1ccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc2c1
InChIInChI=1S/C21H23F6NO3/c22-20(23,24)13-2-5-15(6-3-13)31-17-8-1-12-9-14(19(28,10-29)11-30)4-7-16(12)18(17)21(25,26)27/h1,4,7-9,13,15,29-30H,2-3,5-6,10-11,28H2
InChIKeyRLJBRTMTRKXQBK-UHFFFAOYSA-N
XLogP4.50
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propane-1,3-diol (CID 46196246) is 2-amino-2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propane-1,3-diol is NC(CO)(CO)c1ccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc2c1.
What is the InChIKey of 2-amino-2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propane-1,3-diol?
The InChIKey is RLJBRTMTRKXQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F6NO3/c22-20(23,24)13-2-5-15(6-3-13)31-17-8-1-12-9-14(19(28,10-29)11-30)4-7-16(12)18(17)21(25,26)27/h1,4,7-9,13,15,29-30H,2-3,5-6,10-11,28H2.
What are the key properties of 2-amino-2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propane-1,3-diol?
2-amino-2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propane-1,3-diol has a molecular weight of 451.41 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propane-1,3-diol is sourced from PubChem (CID 46196246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).