4-[3-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]-2-(trifluoromethyl)phenoxy]propyl]benzonitrile

C22H25F3N2O3 — CID 59407897

IUPAC4-[3-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]-2-(trifluoromethyl)phenoxy]propyl]benzonitrile
SMILESN#Cc1ccc(CCCOc2ccc(CCC(N)(CO)CO)cc2C(F)(F)F)cc1
InChIInChI=1S/C22H25F3N2O3/c23-22(24,25)19-12-17(9-10-21(27,14-28)15-29)7-8-20(19)30-11-1-2-16-3-5-18(13-26)6-4-16/h3-8,12,28-29H,1-2,9-11,14-15,27H2
InChIKeyQTVLTIFYYYXWTA-UHFFFAOYSA-N
MW422.45 g/mol
LogP3.20
Rot. Bonds10

About 4-[3-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]-2-(trifluoromethyl)phenoxy]propyl]benzonitrile

4-[3-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]-2-(trifluoromethyl)phenoxy]propyl]benzonitrile (PubChem CID 59407897) has the molecular formula C22H25F3N2O3 and a molecular weight of 422.45 g/mol. Its IUPAC name is 4-[3-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]-2-(trifluoromethyl)phenoxy]propyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]-2-(trifluoromethyl)phenoxy]propyl]benzonitrile
PubChem CID59407897
Molecular FormulaC22H25F3N2O3
Molecular Weight422.45 g/mol
Exact Mass422.18
IUPAC Name4-[3-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]-2-(trifluoromethyl)phenoxy]propyl]benzonitrile
SMILESN#Cc1ccc(CCCOc2ccc(CCC(N)(CO)CO)cc2C(F)(F)F)cc1
InChIInChI=1S/C22H25F3N2O3/c23-22(24,25)19-12-17(9-10-21(27,14-28)15-29)7-8-20(19)30-11-1-2-16-3-5-18(13-26)6-4-16/h3-8,12,28-29H,1-2,9-11,14-15,27H2
InChIKeyQTVLTIFYYYXWTA-UHFFFAOYSA-N
XLogP3.20
TPSA99.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-(4-methylsulfonylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
CID 59407573
2-amino-2-[2-[4-(6-fluorohexoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
CID 70963737
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-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
CID 59407777
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-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
CID 66594024
2-amino-4-[4-[3-(3,4-dimethoxyphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol
CID 66593861
2-amino-2-(phosphorosooxymethyl)-4-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol
CID 87064464
2-amino-2-[2-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]ethyl]pentan-1-ol
CID 162545114

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]-2-(trifluoromethyl)phenoxy]propyl]benzonitrile?
The IUPAC name of 4-[3-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]-2-(trifluoromethyl)phenoxy]propyl]benzonitrile (CID 59407897) is 4-[3-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]-2-(trifluoromethyl)phenoxy]propyl]benzonitrile.
What is the SMILES notation for 4-[3-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]-2-(trifluoromethyl)phenoxy]propyl]benzonitrile?
The canonical SMILES for 4-[3-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]-2-(trifluoromethyl)phenoxy]propyl]benzonitrile is N#Cc1ccc(CCCOc2ccc(CCC(N)(CO)CO)cc2C(F)(F)F)cc1.
What is the InChIKey of 4-[3-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]-2-(trifluoromethyl)phenoxy]propyl]benzonitrile?
The InChIKey is QTVLTIFYYYXWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O3/c23-22(24,25)19-12-17(9-10-21(27,14-28)15-29)7-8-20(19)30-11-1-2-16-3-5-18(13-26)6-4-16/h3-8,12,28-29H,1-2,9-11,14-15,27H2.
What are the key properties of 4-[3-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]-2-(trifluoromethyl)phenoxy]propyl]benzonitrile?
4-[3-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]-2-(trifluoromethyl)phenoxy]propyl]benzonitrile has a molecular weight of 422.45 g/mol, XLogP of 3.20, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]-2-(trifluoromethyl)phenoxy]propyl]benzonitrile is sourced from PubChem (CID 59407897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).