4-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-hydroxyethyl]benzonitrile

C13H16F2N2O2 — CID 107479680

IUPAC4-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-hydroxyethyl]benzonitrile
SMILESN#Cc1ccc(C(O)CN(CCO)CC(F)F)cc1
InChIInChI=1S/C13H16F2N2O2/c14-13(15)9-17(5-6-18)8-12(19)11-3-1-10(7-16)2-4-11/h1-4,12-13,18-19H,5-6,8-9H2
InChIKeyNRUKBOSTYLWASE-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.15
Rot. Bonds7

About 4-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-hydroxyethyl]benzonitrile

4-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-hydroxyethyl]benzonitrile (PubChem CID 107479680) has the molecular formula C13H16F2N2O2 and a molecular weight of 270.28 g/mol. Its IUPAC name is 4-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-hydroxyethyl]benzonitrile
PubChem CID107479680
Molecular FormulaC13H16F2N2O2
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name4-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-hydroxyethyl]benzonitrile
SMILESN#Cc1ccc(C(O)CN(CCO)CC(F)F)cc1
InChIInChI=1S/C13H16F2N2O2/c14-13(15)9-17(5-6-18)8-12(19)11-3-1-10(7-16)2-4-11/h1-4,12-13,18-19H,5-6,8-9H2
InChIKeyNRUKBOSTYLWASE-UHFFFAOYSA-N
XLogP1.15
TPSA67.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]benzonitrile
CID 60961038
4-[2-[bis(cyanomethyl)amino]-1-hydroxyethyl]benzonitrile
CID 43288643
2-[ethyl(2-hydroxyethyl)amino]-1-(4-fluorophenyl)ethanol
CID 82215871
4-[3-(dimethylamino)-1-hydroxypropyl]benzonitrile
CID 19025856
N-(4-cyanophenyl)-2-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanamide
CID 107479691
4-[2-(4-cyanophenoxy)-1-hydroxyethyl]benzonitrile
CID 109412889
2-[bis(2-hydroxyethyl)amino]-1-(3,4-difluorophenyl)ethanol
CID 82217071
1-(4-bromophenyl)-2-[2,2-difluoroethyl(2-methoxyethyl)amino]ethanol
CID 110936012
4-[1-hydroxy-2-[2-methoxyethyl(propan-2-yl)amino]ethyl]benzonitrile
CID 82951565
4-[1-hydroxy-2-[methyl(2-methylbutyl)amino]ethyl]benzonitrile
CID 43295785
4-[1-hydroxy-2-(N-methylanilino)ethyl]benzonitrile
CID 43288570
(1R)-2-[butyl(2-hydroxyethyl)amino]-1-(4-fluorophenyl)ethanol
CID 95170921

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-hydroxyethyl]benzonitrile?
The IUPAC name of 4-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-hydroxyethyl]benzonitrile (CID 107479680) is 4-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-hydroxyethyl]benzonitrile.
What is the SMILES notation for 4-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-hydroxyethyl]benzonitrile?
The canonical SMILES for 4-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-hydroxyethyl]benzonitrile is N#Cc1ccc(C(O)CN(CCO)CC(F)F)cc1.
What is the InChIKey of 4-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-hydroxyethyl]benzonitrile?
The InChIKey is NRUKBOSTYLWASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2/c14-13(15)9-17(5-6-18)8-12(19)11-3-1-10(7-16)2-4-11/h1-4,12-13,18-19H,5-6,8-9H2.
What are the key properties of 4-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-hydroxyethyl]benzonitrile?
4-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-hydroxyethyl]benzonitrile has a molecular weight of 270.28 g/mol, XLogP of 1.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-hydroxyethyl]benzonitrile is sourced from PubChem (CID 107479680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).