2-[3-(2,2-difluoroethylamino)-2-hydroxypropoxy]benzonitrile

C12H14F2N2O2 — CID 113303744

IUPAC2-[3-(2,2-difluoroethylamino)-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(O)CNCC(F)F
InChIInChI=1S/C12H14F2N2O2/c13-12(14)7-16-6-10(17)8-18-11-4-2-1-3-9(11)5-15/h1-4,10,12,16-17H,6-8H2
InChIKeySZEGGVLKRGTLRQ-UHFFFAOYSA-N
MW256.25 g/mol
LogP1.15
Rot. Bonds7

About 2-[3-(2,2-difluoroethylamino)-2-hydroxypropoxy]benzonitrile

2-[3-(2,2-difluoroethylamino)-2-hydroxypropoxy]benzonitrile (PubChem CID 113303744) has the molecular formula C12H14F2N2O2 and a molecular weight of 256.25 g/mol. Its IUPAC name is 2-[3-(2,2-difluoroethylamino)-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-(2,2-difluoroethylamino)-2-hydroxypropoxy]benzonitrile
PubChem CID113303744
Molecular FormulaC12H14F2N2O2
Molecular Weight256.25 g/mol
Exact Mass256.10
IUPAC Name2-[3-(2,2-difluoroethylamino)-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(O)CNCC(F)F
InChIInChI=1S/C12H14F2N2O2/c13-12(14)7-16-6-10(17)8-18-11-4-2-1-3-9(11)5-15/h1-4,10,12,16-17H,6-8H2
InChIKeySZEGGVLKRGTLRQ-UHFFFAOYSA-N
XLogP1.15
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 66170152
2-[2-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]propoxy]benzonitrile
CID 107152676
3-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]-2-hydroxypropanamide
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2-[2-hydroxy-3-(3-methylbut-2-enylamino)propoxy]benzonitrile
CID 106188785
3-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]propanamide
CID 54938677
2-[2-hydroxy-3-(pent-3-ynylamino)propoxy]benzonitrile
CID 116643978
2-[2-hydroxy-3-(1,2-oxazol-5-ylmethylamino)propoxy]benzonitrile
CID 106417937
2-[3-[2-(diethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile
CID 60896612
2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride
CID 76967522
2-[2-hydroxy-3-(3-methylsulfonylpropylamino)propoxy]benzonitrile
CID 61020873
2-[2-hydroxy-3-(1,2,4-oxadiazol-3-ylmethylamino)propoxy]benzonitrile
CID 106399300
2-[2-hydroxy-3-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]propoxy]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-difluoroethylamino)-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 2-[3-(2,2-difluoroethylamino)-2-hydroxypropoxy]benzonitrile (CID 113303744) is 2-[3-(2,2-difluoroethylamino)-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 2-[3-(2,2-difluoroethylamino)-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 2-[3-(2,2-difluoroethylamino)-2-hydroxypropoxy]benzonitrile is N#Cc1ccccc1OCC(O)CNCC(F)F.
What is the InChIKey of 2-[3-(2,2-difluoroethylamino)-2-hydroxypropoxy]benzonitrile?
The InChIKey is SZEGGVLKRGTLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O2/c13-12(14)7-16-6-10(17)8-18-11-4-2-1-3-9(11)5-15/h1-4,10,12,16-17H,6-8H2.
What are the key properties of 2-[3-(2,2-difluoroethylamino)-2-hydroxypropoxy]benzonitrile?
2-[3-(2,2-difluoroethylamino)-2-hydroxypropoxy]benzonitrile has a molecular weight of 256.25 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 2-[3-(2,2-difluoroethylamino)-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 113303744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).