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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-2-[2-[4-(6-fluorohexoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
CID 70963737
2-amino-2-[2-[4-[3-(4-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
CID 59407719
2-amino-2-[2-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
CID 86761514
2-amino-2-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
CID 59407777
4-[3-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]-2-(trifluoromethyl)phenoxy]propyl]benzonitrile
CID 59407897
2-amino-2-[2-[4-[3-(3-fluorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
CID 66594042
2-amino-2-[2-[3-(trifluoromethyl)-4-[3-[3-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]propane-1,3-diol;hydrochloride
CID 86761511
2-amino-2-[2-[4-[(E)-hept-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
CID 70963783
2-amino-2-[2-[4-[3-(4-methylsulfonylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
CID 59407573
2-amino-2-[2-[4-[3-(4-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
CID 66594024
2-amino-2-methyl-4-[4-(4,4,4-trifluorobutoxy)-3-(trifluoromethyl)phenyl]butan-1-ol
CID 174597211
2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol;ethane
CID 143486219

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).