3-fluoro-4-(1-piperidin-3-ylethoxy)benzonitrile

C14H17FN2O — CID 117096326

IUPAC3-fluoro-4-(1-piperidin-3-ylethoxy)benzonitrile
SMILESCC(Oc1ccc(C#N)cc1F)C1CCCNC1
InChIInChI=1S/C14H17FN2O/c1-10(12-3-2-6-17-9-12)18-14-5-4-11(8-16)7-13(14)15/h4-5,7,10,12,17H,2-3,6,9H2,1H3
InChIKeyYMNPURMBACAMKN-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.46
Rot. Bonds3

About 3-fluoro-4-(1-piperidin-3-ylethoxy)benzonitrile

3-fluoro-4-(1-piperidin-3-ylethoxy)benzonitrile (PubChem CID 117096326) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 3-fluoro-4-(1-piperidin-3-ylethoxy)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(1-piperidin-3-ylethoxy)benzonitrile
PubChem CID117096326
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name3-fluoro-4-(1-piperidin-3-ylethoxy)benzonitrile
SMILESCC(Oc1ccc(C#N)cc1F)C1CCCNC1
InChIInChI=1S/C14H17FN2O/c1-10(12-3-2-6-17-9-12)18-14-5-4-11(8-16)7-13(14)15/h4-5,7,10,12,17H,2-3,6,9H2,1H3
InChIKeyYMNPURMBACAMKN-UHFFFAOYSA-N
XLogP2.46
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-fluoro-4-(pyrrolidin-3-ylmethoxy)benzonitrile
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3-fluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzonitrile
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3-fluoro-4-(2-methylbutoxy)benzonitrile
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4-(1-cyclobutylethylamino)-3-fluorobenzonitrile
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3-fluoro-4-(4-oxopentan-2-yloxy)benzonitrile
CID 107666517
3-fluoro-4-(4-hydroxy-4-methylpiperidin-3-yl)oxybenzonitrile
CID 114249895
3-methoxy-4-(piperidin-3-ylamino)benzonitrile
CID 104848330
3-[1-(4-fluoro-3-methoxyphenyl)ethyl]piperidine
CID 83912228
4-cyano-2-methyl-N-(1-piperidin-3-ylethyl)benzenesulfonamide
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3,5-difluoro-4-piperidin-3-yloxybenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(1-piperidin-3-ylethoxy)benzonitrile?
The IUPAC name of 3-fluoro-4-(1-piperidin-3-ylethoxy)benzonitrile (CID 117096326) is 3-fluoro-4-(1-piperidin-3-ylethoxy)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(1-piperidin-3-ylethoxy)benzonitrile?
The canonical SMILES for 3-fluoro-4-(1-piperidin-3-ylethoxy)benzonitrile is CC(Oc1ccc(C#N)cc1F)C1CCCNC1.
What is the InChIKey of 3-fluoro-4-(1-piperidin-3-ylethoxy)benzonitrile?
The InChIKey is YMNPURMBACAMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-10(12-3-2-6-17-9-12)18-14-5-4-11(8-16)7-13(14)15/h4-5,7,10,12,17H,2-3,6,9H2,1H3.
What are the key properties of 3-fluoro-4-(1-piperidin-3-ylethoxy)benzonitrile?
3-fluoro-4-(1-piperidin-3-ylethoxy)benzonitrile has a molecular weight of 248.30 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(1-piperidin-3-ylethoxy)benzonitrile is sourced from PubChem (CID 117096326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).