2-[3-(ethylamino)-2-oxopiperidin-1-yl]-5-fluorobenzonitrile

C14H16FN3O — CID 82685698

IUPAC2-[3-(ethylamino)-2-oxopiperidin-1-yl]-5-fluorobenzonitrile
SMILESCCNC1CCCN(c2ccc(F)cc2C#N)C1=O
InChIInChI=1S/C14H16FN3O/c1-2-17-12-4-3-7-18(14(12)19)13-6-5-11(15)8-10(13)9-16/h5-6,8,12,17H,2-4,7H2,1H3
InChIKeyCOVKZAVJSMNLKY-UHFFFAOYSA-N
MW261.30 g/mol
LogP1.80
Rot. Bonds3

About 2-[3-(ethylamino)-2-oxopiperidin-1-yl]-5-fluorobenzonitrile

2-[3-(ethylamino)-2-oxopiperidin-1-yl]-5-fluorobenzonitrile (PubChem CID 82685698) has the molecular formula C14H16FN3O and a molecular weight of 261.30 g/mol. Its IUPAC name is 2-[3-(ethylamino)-2-oxopiperidin-1-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[3-(ethylamino)-2-oxopiperidin-1-yl]-5-fluorobenzonitrile
PubChem CID82685698
Molecular FormulaC14H16FN3O
Molecular Weight261.30 g/mol
Exact Mass261.13
IUPAC Name2-[3-(ethylamino)-2-oxopiperidin-1-yl]-5-fluorobenzonitrile
SMILESCCNC1CCCN(c2ccc(F)cc2C#N)C1=O
InChIInChI=1S/C14H16FN3O/c1-2-17-12-4-3-7-18(14(12)19)13-6-5-11(15)8-10(13)9-16/h5-6,8,12,17H,2-4,7H2,1H3
InChIKeyCOVKZAVJSMNLKY-UHFFFAOYSA-N
XLogP1.80
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(ethylamino)-2-oxopiperidin-1-yl]-5-fluorobenzonitrile?
The IUPAC name of 2-[3-(ethylamino)-2-oxopiperidin-1-yl]-5-fluorobenzonitrile (CID 82685698) is 2-[3-(ethylamino)-2-oxopiperidin-1-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[3-(ethylamino)-2-oxopiperidin-1-yl]-5-fluorobenzonitrile?
The canonical SMILES for 2-[3-(ethylamino)-2-oxopiperidin-1-yl]-5-fluorobenzonitrile is CCNC1CCCN(c2ccc(F)cc2C#N)C1=O.
What is the InChIKey of 2-[3-(ethylamino)-2-oxopiperidin-1-yl]-5-fluorobenzonitrile?
The InChIKey is COVKZAVJSMNLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O/c1-2-17-12-4-3-7-18(14(12)19)13-6-5-11(15)8-10(13)9-16/h5-6,8,12,17H,2-4,7H2,1H3.
What are the key properties of 2-[3-(ethylamino)-2-oxopiperidin-1-yl]-5-fluorobenzonitrile?
2-[3-(ethylamino)-2-oxopiperidin-1-yl]-5-fluorobenzonitrile has a molecular weight of 261.30 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(ethylamino)-2-oxopiperidin-1-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 82685698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).