4-[3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propoxy]benzonitrile

C14H17F3N2O2 — CID 103864877

IUPAC4-[3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN(CCO)CC(F)(F)F)cc1
InChIInChI=1S/C14H17F3N2O2/c15-14(16,17)11-19(7-8-20)6-1-9-21-13-4-2-12(10-18)3-5-13/h2-5,20H,1,6-9,11H2
InChIKeyVRAIZBWGUWBSNE-UHFFFAOYSA-N
MW302.30 g/mol
LogP2.18
Rot. Bonds8

About 4-[3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propoxy]benzonitrile

4-[3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propoxy]benzonitrile (PubChem CID 103864877) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is 4-[3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propoxy]benzonitrile
PubChem CID103864877
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Name4-[3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN(CCO)CC(F)(F)F)cc1
InChIInChI=1S/C14H17F3N2O2/c15-14(16,17)11-19(7-8-20)6-1-9-21-13-4-2-12(10-18)3-5-13/h2-5,20H,1,6-9,11H2
InChIKeyVRAIZBWGUWBSNE-UHFFFAOYSA-N
XLogP2.18
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[3-[bis(2-hydroxyethyl)amino]propoxy]phenyl]diazenyl]benzonitrile
CID 102123938
4-[[4-[7-[bis(2-hydroxyethyl)amino]heptoxy]phenyl]diazenyl]benzonitrile
CID 102123942
4-(5-hydroxypentoxy)benzonitrile
CID 62228630
4-(4,4,5,5,5-pentafluoropentoxy)benzonitrile
CID 98041773
N-(2-chloroethyl)-3-phenoxy-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 107489214
2-[3-(4-fluorophenoxy)propyl-prop-2-enylamino]ethanol
CID 115631794
2-[2-(3-chlorophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 107485888
4-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzonitrile
CID 10572027
4-[5-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile
CID 111487964
4-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile
CID 63956799
1-[4-[3-(diethylamino)propoxy]phenyl]ethanol;4-[3-(dipropylamino)propoxy]benzonitrile
CID 70074611
2-[3-(4-chlorophenoxy)propyl-ethylamino]ethanol
CID 60685925

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propoxy]benzonitrile?
The IUPAC name of 4-[3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propoxy]benzonitrile (CID 103864877) is 4-[3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propoxy]benzonitrile.
What is the SMILES notation for 4-[3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propoxy]benzonitrile?
The canonical SMILES for 4-[3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propoxy]benzonitrile is N#Cc1ccc(OCCCN(CCO)CC(F)(F)F)cc1.
What is the InChIKey of 4-[3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propoxy]benzonitrile?
The InChIKey is VRAIZBWGUWBSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c15-14(16,17)11-19(7-8-20)6-1-9-21-13-4-2-12(10-18)3-5-13/h2-5,20H,1,6-9,11H2.
What are the key properties of 4-[3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propoxy]benzonitrile?
4-[3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propoxy]benzonitrile has a molecular weight of 302.30 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propoxy]benzonitrile is sourced from PubChem (CID 103864877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).