4-[2-[(2,2-difluoro-3-hydroxypropyl)amino]-1-hydroxyethyl]benzonitrile

C12H14F2N2O2 — CID 106176188

IUPAC4-[2-[(2,2-difluoro-3-hydroxypropyl)amino]-1-hydroxyethyl]benzonitrile
SMILESN#Cc1ccc(C(O)CNCC(F)(F)CO)cc1
InChIInChI=1S/C12H14F2N2O2/c13-12(14,8-17)7-16-6-11(18)10-3-1-9(5-15)2-4-10/h1-4,11,16-18H,6-8H2
InChIKeyLBTNIAKZQYSFBR-UHFFFAOYSA-N
MW256.25 g/mol
LogP0.81
Rot. Bonds6

About 4-[2-[(2,2-difluoro-3-hydroxypropyl)amino]-1-hydroxyethyl]benzonitrile

4-[2-[(2,2-difluoro-3-hydroxypropyl)amino]-1-hydroxyethyl]benzonitrile (PubChem CID 106176188) has the molecular formula C12H14F2N2O2 and a molecular weight of 256.25 g/mol. Its IUPAC name is 4-[2-[(2,2-difluoro-3-hydroxypropyl)amino]-1-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(2,2-difluoro-3-hydroxypropyl)amino]-1-hydroxyethyl]benzonitrile
PubChem CID106176188
Molecular FormulaC12H14F2N2O2
Molecular Weight256.25 g/mol
Exact Mass256.10
IUPAC Name4-[2-[(2,2-difluoro-3-hydroxypropyl)amino]-1-hydroxyethyl]benzonitrile
SMILESN#Cc1ccc(C(O)CNCC(F)(F)CO)cc1
InChIInChI=1S/C12H14F2N2O2/c13-12(14,8-17)7-16-6-11(18)10-3-1-9(5-15)2-4-10/h1-4,11,16-18H,6-8H2
InChIKeyLBTNIAKZQYSFBR-UHFFFAOYSA-N
XLogP0.81
TPSA76.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-hydroxy-2-[(2-hydroxy-2-methylpentyl)amino]ethyl]benzonitrile
CID 106292451
4-[1-hydroxy-2-(methylamino)ethyl]benzonitrile
CID 60904428
4-[1-hydroxy-2-[3-(hydroxymethyl)pentan-3-ylamino]ethyl]benzonitrile
CID 62516918
4-[1-hydroxy-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]ethyl]benzonitrile
CID 80526804
4-[2-[(2-fluorophenyl)methylamino]-1-hydroxyethyl]benzonitrile
CID 60899902
4-[1-hydroxy-2-(2-methylpentan-2-ylamino)ethyl]benzonitrile
CID 115702324
4-[[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile
CID 93355702
4-[2-(3-cyclopentylpropylamino)-1-hydroxyethyl]benzonitrile
CID 103773117
3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-fluorobenzonitrile
CID 106176114
4-[1-hydroxy-2-[(2-methylcyclopropyl)methylamino]ethyl]benzonitrile
CID 113463797
4-[1-hydroxy-2-[2-(2-methylpropoxy)ethylamino]ethyl]benzonitrile
CID 115701768
4-[2-(ethoxyamino)-1-hydroxyethyl]benzonitrile
CID 64974232

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2,2-difluoro-3-hydroxypropyl)amino]-1-hydroxyethyl]benzonitrile?
The IUPAC name of 4-[2-[(2,2-difluoro-3-hydroxypropyl)amino]-1-hydroxyethyl]benzonitrile (CID 106176188) is 4-[2-[(2,2-difluoro-3-hydroxypropyl)amino]-1-hydroxyethyl]benzonitrile.
What is the SMILES notation for 4-[2-[(2,2-difluoro-3-hydroxypropyl)amino]-1-hydroxyethyl]benzonitrile?
The canonical SMILES for 4-[2-[(2,2-difluoro-3-hydroxypropyl)amino]-1-hydroxyethyl]benzonitrile is N#Cc1ccc(C(O)CNCC(F)(F)CO)cc1.
What is the InChIKey of 4-[2-[(2,2-difluoro-3-hydroxypropyl)amino]-1-hydroxyethyl]benzonitrile?
The InChIKey is LBTNIAKZQYSFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O2/c13-12(14,8-17)7-16-6-11(18)10-3-1-9(5-15)2-4-10/h1-4,11,16-18H,6-8H2.
What are the key properties of 4-[2-[(2,2-difluoro-3-hydroxypropyl)amino]-1-hydroxyethyl]benzonitrile?
4-[2-[(2,2-difluoro-3-hydroxypropyl)amino]-1-hydroxyethyl]benzonitrile has a molecular weight of 256.25 g/mol, XLogP of 0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2,2-difluoro-3-hydroxypropyl)amino]-1-hydroxyethyl]benzonitrile is sourced from PubChem (CID 106176188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).