3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-fluorobenzonitrile

C11H11F3N2O — CID 106176114

IUPAC3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CNCC(F)(F)CO)c1
InChIInChI=1S/C11H11F3N2O/c12-10-2-1-8(4-15)3-9(10)5-16-6-11(13,14)7-17/h1-3,16-17H,5-7H2
InChIKeyNCIHDDRFCYSAQG-UHFFFAOYSA-N
MW244.22 g/mol
LogP1.41
Rot. Bonds5

About 3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-fluorobenzonitrile

3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-fluorobenzonitrile (PubChem CID 106176114) has the molecular formula C11H11F3N2O and a molecular weight of 244.22 g/mol. Its IUPAC name is 3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-fluorobenzonitrile
PubChem CID106176114
Molecular FormulaC11H11F3N2O
Molecular Weight244.22 g/mol
Exact Mass244.08
IUPAC Name3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CNCC(F)(F)CO)c1
InChIInChI=1S/C11H11F3N2O/c12-10-2-1-8(4-15)3-9(10)5-16-6-11(13,14)7-17/h1-3,16-17H,5-7H2
InChIKeyNCIHDDRFCYSAQG-UHFFFAOYSA-N
XLogP1.41
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 115518185
3-[[2-(dimethylamino)ethylamino]methyl]-4-fluorobenzonitrile
CID 28586852
4-fluoro-3-[(2-methylsulfanylethylamino)methyl]benzonitrile
CID 60716205
4-[(2,2-dimethylpropylamino)methyl]-3-fluorobenzonitrile
CID 61167615
3-[[2-(4-chlorophenyl)ethylamino]methyl]-4-fluorobenzonitrile
CID 60716219
3-fluoro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile
CID 113278201
4-fluoro-3-[(methoxyamino)methyl]benzonitrile
CID 60705848
4-fluoro-3-[[(1-hydroxy-3-methylpentan-3-yl)amino]methyl]benzonitrile
CID 113259423
4-fluoro-3-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile
CID 103949898
4-fluoro-3-[(4-hydroxybutan-2-ylamino)methyl]benzonitrile
CID 83178013
4-fluoro-3-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 63964690
4-fluoro-3-[(thiophen-2-ylmethylamino)methyl]benzonitrile
CID 43245336

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-fluorobenzonitrile (CID 106176114) is 3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)c(CNCC(F)(F)CO)c1.
What is the InChIKey of 3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-fluorobenzonitrile?
The InChIKey is NCIHDDRFCYSAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O/c12-10-2-1-8(4-15)3-9(10)5-16-6-11(13,14)7-17/h1-3,16-17H,5-7H2.
What are the key properties of 3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-fluorobenzonitrile?
3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-fluorobenzonitrile has a molecular weight of 244.22 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 106176114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).