5-fluoro-2-(oxan-2-ylmethylamino)benzonitrile

C13H15FN2O — CID 63674808

IUPAC5-fluoro-2-(oxan-2-ylmethylamino)benzonitrile
SMILESN#Cc1cc(F)ccc1NCC1CCCCO1
InChIInChI=1S/C13H15FN2O/c14-11-4-5-13(10(7-11)8-15)16-9-12-3-1-2-6-17-12/h4-5,7,12,16H,1-3,6,9H2
InChIKeyQHVJJMJFRWCAAO-UHFFFAOYSA-N
MW234.27 g/mol
LogP2.68
Rot. Bonds3

About 5-fluoro-2-(oxan-2-ylmethylamino)benzonitrile

5-fluoro-2-(oxan-2-ylmethylamino)benzonitrile (PubChem CID 63674808) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 5-fluoro-2-(oxan-2-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-(oxan-2-ylmethylamino)benzonitrile
PubChem CID63674808
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name5-fluoro-2-(oxan-2-ylmethylamino)benzonitrile
SMILESN#Cc1cc(F)ccc1NCC1CCCCO1
InChIInChI=1S/C13H15FN2O/c14-11-4-5-13(10(7-11)8-15)16-9-12-3-1-2-6-17-12/h4-5,7,12,16H,1-3,6,9H2
InChIKeyQHVJJMJFRWCAAO-UHFFFAOYSA-N
XLogP2.68
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-2-(morpholin-2-ylmethylamino)benzonitrile
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2-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methylamino]-5-fluorobenzonitrile
CID 124571569
4-methyl-2-(oxan-2-ylmethylamino)benzonitrile
CID 62307968
2-bromo-3-fluoro-4-(oxolan-2-ylmethylamino)benzonitrile
CID 107533130
5-fluoro-2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylamino]benzonitrile
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3-fluoro-5-(oxan-2-ylmethylamino)benzonitrile
CID 102815946
5-fluoro-2-[(1-methylpiperidin-2-yl)methylamino]benzonitrile
CID 63672584
5-fluoro-2-(oxolan-2-ylmethylamino)benzoic acid
CID 63673824
2-(2-cyclopentyloxyethylamino)-5-fluorobenzonitrile
CID 63828077
3-(oxan-2-ylmethylamino)pyridazine-4-carbonitrile
CID 80510609
2-[(1,1-dioxothiolan-2-yl)methylamino]-5-fluorobenzonitrile
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2-methyl-6-(oxan-2-ylmethylamino)benzonitrile
CID 114003060

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(oxan-2-ylmethylamino)benzonitrile?
The IUPAC name of 5-fluoro-2-(oxan-2-ylmethylamino)benzonitrile (CID 63674808) is 5-fluoro-2-(oxan-2-ylmethylamino)benzonitrile.
What is the SMILES notation for 5-fluoro-2-(oxan-2-ylmethylamino)benzonitrile?
The canonical SMILES for 5-fluoro-2-(oxan-2-ylmethylamino)benzonitrile is N#Cc1cc(F)ccc1NCC1CCCCO1.
What is the InChIKey of 5-fluoro-2-(oxan-2-ylmethylamino)benzonitrile?
The InChIKey is QHVJJMJFRWCAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c14-11-4-5-13(10(7-11)8-15)16-9-12-3-1-2-6-17-12/h4-5,7,12,16H,1-3,6,9H2.
What are the key properties of 5-fluoro-2-(oxan-2-ylmethylamino)benzonitrile?
5-fluoro-2-(oxan-2-ylmethylamino)benzonitrile has a molecular weight of 234.27 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(oxan-2-ylmethylamino)benzonitrile is sourced from PubChem (CID 63674808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).