2-amino-2-[2-[4-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol

C25H32F3NO3 — CID 59407541

IUPAC2-amino-2-[2-[4-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
SMILESNC(CO)(CO)CCc1ccc(OCCCC2CCCc3ccccc32)c(C(F)(F)F)c1
InChIInChI=1S/C25H32F3NO3/c26-25(27,28)22-15-18(12-13-24(29,16-30)17-31)10-11-23(22)32-14-4-8-20-7-3-6-19-5-1-2-9-21(19)20/h1-2,5,9-11,15,20,30-31H,3-4,6-8,12-14,16-17,29H2
InChIKeyNVLGBYFHXZBBGP-UHFFFAOYSA-N
MW451.53 g/mol
LogP4.60
Rot. Bonds10

About 2-amino-2-[2-[4-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol

2-amino-2-[2-[4-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol (PubChem CID 59407541) has the molecular formula C25H32F3NO3 and a molecular weight of 451.53 g/mol. Its IUPAC name is 2-amino-2-[2-[4-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-[4-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
PubChem CID59407541
Molecular FormulaC25H32F3NO3
Molecular Weight451.53 g/mol
Exact Mass451.23
IUPAC Name2-amino-2-[2-[4-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
SMILESNC(CO)(CO)CCc1ccc(OCCCC2CCCc3ccccc32)c(C(F)(F)F)c1
InChIInChI=1S/C25H32F3NO3/c26-25(27,28)22-15-18(12-13-24(29,16-30)17-31)10-11-23(22)32-14-4-8-20-7-3-6-19-5-1-2-9-21(19)20/h1-2,5,9-11,15,20,30-31H,3-4,6-8,12-14,16-17,29H2
InChIKeyNVLGBYFHXZBBGP-UHFFFAOYSA-N
XLogP4.60
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[4-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-[4-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol (CID 59407541) is 2-amino-2-[2-[4-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-[4-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-[4-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol is NC(CO)(CO)CCc1ccc(OCCCC2CCCc3ccccc32)c(C(F)(F)F)c1.
What is the InChIKey of 2-amino-2-[2-[4-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol?
The InChIKey is NVLGBYFHXZBBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3NO3/c26-25(27,28)22-15-18(12-13-24(29,16-30)17-31)10-11-23(22)32-14-4-8-20-7-3-6-19-5-1-2-9-21(19)20/h1-2,5,9-11,15,20,30-31H,3-4,6-8,12-14,16-17,29H2.
What are the key properties of 2-amino-2-[2-[4-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol?
2-amino-2-[2-[4-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol has a molecular weight of 451.53 g/mol, XLogP of 4.60, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-[4-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 59407541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).