4-fluoro-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzonitrile

C14H17FN2O — CID 62988689

IUPAC4-fluoro-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzonitrile
SMILESCC1CN(Cc2cc(C#N)ccc2F)CCCO1
InChIInChI=1S/C14H17FN2O/c1-11-9-17(5-2-6-18-11)10-13-7-12(8-16)3-4-14(13)15/h3-4,7,11H,2,5-6,9-10H2,1H3
InChIKeyLIJNUBQUAFYBMR-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.31
Rot. Bonds2

About 4-fluoro-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzonitrile

4-fluoro-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzonitrile (PubChem CID 62988689) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 4-fluoro-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzonitrile
PubChem CID62988689
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name4-fluoro-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzonitrile
SMILESCC1CN(Cc2cc(C#N)ccc2F)CCCO1
InChIInChI=1S/C14H17FN2O/c1-11-9-17(5-2-6-18-11)10-13-7-12(8-16)3-4-14(13)15/h3-4,7,11H,2,5-6,9-10H2,1H3
InChIKeyLIJNUBQUAFYBMR-UHFFFAOYSA-N
XLogP2.31
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzonitrile (CID 62988689) is 4-fluoro-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzonitrile is CC1CN(Cc2cc(C#N)ccc2F)CCCO1.
What is the InChIKey of 4-fluoro-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzonitrile?
The InChIKey is LIJNUBQUAFYBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-11-9-17(5-2-6-18-11)10-13-7-12(8-16)3-4-14(13)15/h3-4,7,11H,2,5-6,9-10H2,1H3.
What are the key properties of 4-fluoro-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzonitrile?
4-fluoro-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzonitrile has a molecular weight of 248.30 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzonitrile is sourced from PubChem (CID 62988689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).