3-fluoro-4-[methyl(oxolan-2-ylmethyl)amino]benzonitrile

C13H15FN2O — CID 61435760

IUPAC3-fluoro-4-[methyl(oxolan-2-ylmethyl)amino]benzonitrile
SMILESCN(CC1CCCO1)c1ccc(C#N)cc1F
InChIInChI=1S/C13H15FN2O/c1-16(9-11-3-2-6-17-11)13-5-4-10(8-15)7-12(13)14/h4-5,7,11H,2-3,6,9H2,1H3
InChIKeyUZUDTYOOCLSNFF-UHFFFAOYSA-N
MW234.27 g/mol
LogP2.31
Rot. Bonds3

About 3-fluoro-4-[methyl(oxolan-2-ylmethyl)amino]benzonitrile

3-fluoro-4-[methyl(oxolan-2-ylmethyl)amino]benzonitrile (PubChem CID 61435760) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 3-fluoro-4-[methyl(oxolan-2-ylmethyl)amino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[methyl(oxolan-2-ylmethyl)amino]benzonitrile
PubChem CID61435760
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name3-fluoro-4-[methyl(oxolan-2-ylmethyl)amino]benzonitrile
SMILESCN(CC1CCCO1)c1ccc(C#N)cc1F
InChIInChI=1S/C13H15FN2O/c1-16(9-11-3-2-6-17-11)13-5-4-10(8-15)7-12(13)14/h4-5,7,11H,2-3,6,9H2,1H3
InChIKeyUZUDTYOOCLSNFF-UHFFFAOYSA-N
XLogP2.31
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(bromomethyl)-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 107081234
1-[3-fluoro-4-[methyl(oxolan-2-ylmethyl)amino]phenyl]ethanone
CID 61432381
2-fluoro-4-[methyl(oxolan-2-ylmethyl)amino]benzonitrile
CID 113295571
4-(2-aminopropyl)-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 63817737
4-(ethylaminomethyl)-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 61432117
4-[(tert-butylamino)methyl]-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 63059542
2-[methyl(oxolan-2-ylmethyl)amino]quinoline-6-carbonitrile
CID 133443913
3-fluoro-4-[methyl(piperidin-4-ylmethyl)amino]benzonitrile
CID 79719509
1-[3-fluoro-4-[methyl(oxan-2-ylmethyl)amino]phenyl]ethanol
CID 61432196
4-fluoro-1-N-methyl-1-N-(oxolan-2-ylmethyl)benzene-1,2-diamine
CID 61431331
2-bromo-3-fluoro-4-[methyl(oxan-2-ylmethyl)amino]benzonitrile
CID 107533332
5-amino-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile
CID 61431148

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[methyl(oxolan-2-ylmethyl)amino]benzonitrile?
The IUPAC name of 3-fluoro-4-[methyl(oxolan-2-ylmethyl)amino]benzonitrile (CID 61435760) is 3-fluoro-4-[methyl(oxolan-2-ylmethyl)amino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[methyl(oxolan-2-ylmethyl)amino]benzonitrile?
The canonical SMILES for 3-fluoro-4-[methyl(oxolan-2-ylmethyl)amino]benzonitrile is CN(CC1CCCO1)c1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[methyl(oxolan-2-ylmethyl)amino]benzonitrile?
The InChIKey is UZUDTYOOCLSNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c1-16(9-11-3-2-6-17-11)13-5-4-10(8-15)7-12(13)14/h4-5,7,11H,2-3,6,9H2,1H3.
What are the key properties of 3-fluoro-4-[methyl(oxolan-2-ylmethyl)amino]benzonitrile?
3-fluoro-4-[methyl(oxolan-2-ylmethyl)amino]benzonitrile has a molecular weight of 234.27 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[methyl(oxolan-2-ylmethyl)amino]benzonitrile is sourced from PubChem (CID 61435760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).