2-amino-2-[2-[4-(6-fluorohexoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol

C18H27F4NO3 — CID 70963737

IUPAC2-amino-2-[2-[4-(6-fluorohexoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
SMILESNC(CO)(CO)CCc1ccc(OCCCCCCF)c(C(F)(F)F)c1
InChIInChI=1S/C18H27F4NO3/c19-9-3-1-2-4-10-26-16-6-5-14(11-15(16)18(20,21)22)7-8-17(23,12-24)13-25/h5-6,11,24-25H,1-4,7-10,12-13,23H2
InChIKeyWGWDZNPXPCUDNA-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.23
Rot. Bonds12

About 2-amino-2-[2-[4-(6-fluorohexoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol

2-amino-2-[2-[4-(6-fluorohexoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol (PubChem CID 70963737) has the molecular formula C18H27F4NO3 and a molecular weight of 381.41 g/mol. Its IUPAC name is 2-amino-2-[2-[4-(6-fluorohexoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-[4-(6-fluorohexoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
PubChem CID70963737
Molecular FormulaC18H27F4NO3
Molecular Weight381.41 g/mol
Exact Mass381.19
IUPAC Name2-amino-2-[2-[4-(6-fluorohexoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
SMILESNC(CO)(CO)CCc1ccc(OCCCCCCF)c(C(F)(F)F)c1
InChIInChI=1S/C18H27F4NO3/c19-9-3-1-2-4-10-26-16-6-5-14(11-15(16)18(20,21)22)7-8-17(23,12-24)13-25/h5-6,11,24-25H,1-4,7-10,12-13,23H2
InChIKeyWGWDZNPXPCUDNA-UHFFFAOYSA-N
XLogP3.23
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.23
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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Related Compounds

2-amino-2-[2-[4-hex-5-enoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
CID 89142973
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-[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-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol;ethane
CID 143486219
2-amino-2-methyl-4-[4-(4,4,4-trifluorobutoxy)-3-(trifluoromethyl)phenyl]butan-1-ol
CID 174597211
2-amino-2-[2-[4-[(E)-hept-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
CID 70963783

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[4-(6-fluorohexoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-[4-(6-fluorohexoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol (CID 70963737) is 2-amino-2-[2-[4-(6-fluorohexoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-[4-(6-fluorohexoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-[4-(6-fluorohexoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol is NC(CO)(CO)CCc1ccc(OCCCCCCF)c(C(F)(F)F)c1.
What is the InChIKey of 2-amino-2-[2-[4-(6-fluorohexoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol?
The InChIKey is WGWDZNPXPCUDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F4NO3/c19-9-3-1-2-4-10-26-16-6-5-14(11-15(16)18(20,21)22)7-8-17(23,12-24)13-25/h5-6,11,24-25H,1-4,7-10,12-13,23H2.
What are the key properties of 2-amino-2-[2-[4-(6-fluorohexoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol?
2-amino-2-[2-[4-(6-fluorohexoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol has a molecular weight of 381.41 g/mol, XLogP of 3.23, 12 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-(6-fluorohexoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 70963737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).