3-fluoro-5-(4-methoxy-2-methylpiperidin-1-yl)benzonitrile

C14H17FN2O — CID 114221042

IUPAC3-fluoro-5-(4-methoxy-2-methylpiperidin-1-yl)benzonitrile
SMILESCOC1CCN(c2cc(F)cc(C#N)c2)C(C)C1
InChIInChI=1S/C14H17FN2O/c1-10-5-14(18-2)3-4-17(10)13-7-11(9-16)6-12(15)8-13/h6-8,10,14H,3-5H2,1-2H3
InChIKeyUKHRVJUCPUIJSF-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.70
Rot. Bonds2

About 3-fluoro-5-(4-methoxy-2-methylpiperidin-1-yl)benzonitrile

3-fluoro-5-(4-methoxy-2-methylpiperidin-1-yl)benzonitrile (PubChem CID 114221042) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 3-fluoro-5-(4-methoxy-2-methylpiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-(4-methoxy-2-methylpiperidin-1-yl)benzonitrile
PubChem CID114221042
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name3-fluoro-5-(4-methoxy-2-methylpiperidin-1-yl)benzonitrile
SMILESCOC1CCN(c2cc(F)cc(C#N)c2)C(C)C1
InChIInChI=1S/C14H17FN2O/c1-10-5-14(18-2)3-4-17(10)13-7-11(9-16)6-12(15)8-13/h6-8,10,14H,3-5H2,1-2H3
InChIKeyUKHRVJUCPUIJSF-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(4-methoxy-2-methylpiperidin-1-yl)benzonitrile?
The IUPAC name of 3-fluoro-5-(4-methoxy-2-methylpiperidin-1-yl)benzonitrile (CID 114221042) is 3-fluoro-5-(4-methoxy-2-methylpiperidin-1-yl)benzonitrile.
What is the SMILES notation for 3-fluoro-5-(4-methoxy-2-methylpiperidin-1-yl)benzonitrile?
The canonical SMILES for 3-fluoro-5-(4-methoxy-2-methylpiperidin-1-yl)benzonitrile is COC1CCN(c2cc(F)cc(C#N)c2)C(C)C1.
What is the InChIKey of 3-fluoro-5-(4-methoxy-2-methylpiperidin-1-yl)benzonitrile?
The InChIKey is UKHRVJUCPUIJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-10-5-14(18-2)3-4-17(10)13-7-11(9-16)6-12(15)8-13/h6-8,10,14H,3-5H2,1-2H3.
What are the key properties of 3-fluoro-5-(4-methoxy-2-methylpiperidin-1-yl)benzonitrile?
3-fluoro-5-(4-methoxy-2-methylpiperidin-1-yl)benzonitrile has a molecular weight of 248.30 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(4-methoxy-2-methylpiperidin-1-yl)benzonitrile is sourced from PubChem (CID 114221042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).