4-[(1-ethylpiperidin-3-yl)amino]-3,5-difluorobenzonitrile

C14H17F2N3 — CID 78955340

IUPAC4-[(1-ethylpiperidin-3-yl)amino]-3,5-difluorobenzonitrile
SMILESCCN1CCCC(Nc2c(F)cc(C#N)cc2F)C1
InChIInChI=1S/C14H17F2N3/c1-2-19-5-3-4-11(9-19)18-14-12(15)6-10(8-17)7-13(14)16/h6-7,11,18H,2-5,9H2,1H3
InChIKeyBMEGGOJYMFHBRS-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.73
Rot. Bonds3

About 4-[(1-ethylpiperidin-3-yl)amino]-3,5-difluorobenzonitrile

4-[(1-ethylpiperidin-3-yl)amino]-3,5-difluorobenzonitrile (PubChem CID 78955340) has the molecular formula C14H17F2N3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-[(1-ethylpiperidin-3-yl)amino]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[(1-ethylpiperidin-3-yl)amino]-3,5-difluorobenzonitrile
PubChem CID78955340
Molecular FormulaC14H17F2N3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name4-[(1-ethylpiperidin-3-yl)amino]-3,5-difluorobenzonitrile
SMILESCCN1CCCC(Nc2c(F)cc(C#N)cc2F)C1
InChIInChI=1S/C14H17F2N3/c1-2-19-5-3-4-11(9-19)18-14-12(15)6-10(8-17)7-13(14)16/h6-7,11,18H,2-5,9H2,1H3
InChIKeyBMEGGOJYMFHBRS-UHFFFAOYSA-N
XLogP2.73
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylpiperidin-3-yl)amino]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[(1-ethylpiperidin-3-yl)amino]-3,5-difluorobenzonitrile (CID 78955340) is 4-[(1-ethylpiperidin-3-yl)amino]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[(1-ethylpiperidin-3-yl)amino]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[(1-ethylpiperidin-3-yl)amino]-3,5-difluorobenzonitrile is CCN1CCCC(Nc2c(F)cc(C#N)cc2F)C1.
What is the InChIKey of 4-[(1-ethylpiperidin-3-yl)amino]-3,5-difluorobenzonitrile?
The InChIKey is BMEGGOJYMFHBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3/c1-2-19-5-3-4-11(9-19)18-14-12(15)6-10(8-17)7-13(14)16/h6-7,11,18H,2-5,9H2,1H3.
What are the key properties of 4-[(1-ethylpiperidin-3-yl)amino]-3,5-difluorobenzonitrile?
4-[(1-ethylpiperidin-3-yl)amino]-3,5-difluorobenzonitrile has a molecular weight of 265.31 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylpiperidin-3-yl)amino]-3,5-difluorobenzonitrile is sourced from PubChem (CID 78955340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).