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

C13H15FN2O — CID 43199304

IUPAC3-fluoro-4-[(oxolan-2-ylmethylamino)methyl]benzonitrile
SMILESN#Cc1ccc(CNCC2CCCO2)c(F)c1
InChIInChI=1S/C13H15FN2O/c14-13-6-10(7-15)3-4-11(13)8-16-9-12-2-1-5-17-12/h3-4,6,12,16H,1-2,5,8-9H2
InChIKeySBFPKDCQBUTPLV-UHFFFAOYSA-N
MW234.27 g/mol
LogP1.97
Rot. Bonds4

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

3-fluoro-4-[(oxolan-2-ylmethylamino)methyl]benzonitrile (PubChem CID 43199304) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 3-fluoro-4-[(oxolan-2-ylmethylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(oxolan-2-ylmethylamino)methyl]benzonitrile
PubChem CID43199304
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name3-fluoro-4-[(oxolan-2-ylmethylamino)methyl]benzonitrile
SMILESN#Cc1ccc(CNCC2CCCO2)c(F)c1
InChIInChI=1S/C13H15FN2O/c14-13-6-10(7-15)3-4-11(13)8-16-9-12-2-1-5-17-12/h3-4,6,12,16H,1-2,5,8-9H2
InChIKeySBFPKDCQBUTPLV-UHFFFAOYSA-N
XLogP1.97
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[(2S)-oxolan-2-yl]methylamino]methyl]benzonitrile
CID 1439821
3-fluoro-4-[[(4-hydroxycyclohexyl)methylamino]methyl]benzonitrile
CID 106133058
3-[(4-cyano-2-fluorophenyl)methyl]-1-cyclopentyl-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 97221555
N-[(2-fluoro-5-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 62515858
N-[(2-bromo-4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 43199306
3-fluoro-N'-hydroxy-4-[(oxan-2-ylmethylamino)methyl]benzenecarboximidamide
CID 77032733
3-fluoro-4-[methyl(oxolan-2-ylmethyl)amino]benzonitrile
CID 61435760
4-[(3-cyclopentylpropylamino)methyl]-3-fluorobenzonitrile
CID 103823344
N-[(2-bromo-4-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 81495268
4-(oxolan-2-ylmethylamino)benzonitrile
CID 43176893
4-[(2-aminoethylamino)methyl]-3-fluorobenzonitrile
CID 62140338
methyl 3-[(4-cyano-2-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoate
CID 96549673

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(oxolan-2-ylmethylamino)methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(oxolan-2-ylmethylamino)methyl]benzonitrile (CID 43199304) is 3-fluoro-4-[(oxolan-2-ylmethylamino)methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(oxolan-2-ylmethylamino)methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(oxolan-2-ylmethylamino)methyl]benzonitrile is N#Cc1ccc(CNCC2CCCO2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(oxolan-2-ylmethylamino)methyl]benzonitrile?
The InChIKey is SBFPKDCQBUTPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c14-13-6-10(7-15)3-4-11(13)8-16-9-12-2-1-5-17-12/h3-4,6,12,16H,1-2,5,8-9H2.
What are the key properties of 3-fluoro-4-[(oxolan-2-ylmethylamino)methyl]benzonitrile?
3-fluoro-4-[(oxolan-2-ylmethylamino)methyl]benzonitrile has a molecular weight of 234.27 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(oxolan-2-ylmethylamino)methyl]benzonitrile is sourced from PubChem (CID 43199304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).