2-amino-2-[2-[4-hex-5-enoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol

C18H26F3NO3 — CID 89142973

IUPAC2-amino-2-[2-[4-hex-5-enoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
SMILESC=CCCCCOc1ccc(CCC(N)(CO)CO)cc1C(F)(F)F
InChIInChI=1S/C18H26F3NO3/c1-2-3-4-5-10-25-16-7-6-14(11-15(16)18(19,20)21)8-9-17(22,12-23)13-24/h2,6-7,11,23-24H,1,3-5,8-10,12-13,22H2
InChIKeyDUZVKJSHMPGOIQ-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.06
Rot. Bonds11

About 2-amino-2-[2-[4-hex-5-enoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol

2-amino-2-[2-[4-hex-5-enoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol (PubChem CID 89142973) has the molecular formula C18H26F3NO3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-amino-2-[2-[4-hex-5-enoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-[4-hex-5-enoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
PubChem CID89142973
Molecular FormulaC18H26F3NO3
Molecular Weight361.40 g/mol
Exact Mass361.19
IUPAC Name2-amino-2-[2-[4-hex-5-enoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
SMILESC=CCCCCOc1ccc(CCC(N)(CO)CO)cc1C(F)(F)F
InChIInChI=1S/C18H26F3NO3/c1-2-3-4-5-10-25-16-7-6-14(11-15(16)18(19,20)21)8-9-17(22,12-23)13-24/h2,6-7,11,23-24H,1,3-5,8-10,12-13,22H2
InChIKeyDUZVKJSHMPGOIQ-UHFFFAOYSA-N
XLogP3.06
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[4-hex-5-enoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-[4-hex-5-enoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol (CID 89142973) is 2-amino-2-[2-[4-hex-5-enoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-[4-hex-5-enoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-[4-hex-5-enoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol is C=CCCCCOc1ccc(CCC(N)(CO)CO)cc1C(F)(F)F.
What is the InChIKey of 2-amino-2-[2-[4-hex-5-enoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol?
The InChIKey is DUZVKJSHMPGOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3NO3/c1-2-3-4-5-10-25-16-7-6-14(11-15(16)18(19,20)21)8-9-17(22,12-23)13-24/h2,6-7,11,23-24H,1,3-5,8-10,12-13,22H2.
What are the key properties of 2-amino-2-[2-[4-hex-5-enoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol?
2-amino-2-[2-[4-hex-5-enoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol has a molecular weight of 361.40 g/mol, XLogP of 3.06, 11 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-hex-5-enoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 89142973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).