5-[1-(1-ethylpiperidin-4-yl)ethylamino]-2-fluorobenzonitrile

C16H22FN3 — CID 62316616

IUPAC5-[1-(1-ethylpiperidin-4-yl)ethylamino]-2-fluorobenzonitrile
SMILESCCN1CCC(C(C)Nc2ccc(F)c(C#N)c2)CC1
InChIInChI=1S/C16H22FN3/c1-3-20-8-6-13(7-9-20)12(2)19-15-4-5-16(17)14(10-15)11-18/h4-5,10,12-13,19H,3,6-9H2,1-2H3
InChIKeyVGULXHOWJZEDPF-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.23
Rot. Bonds4

About 5-[1-(1-ethylpiperidin-4-yl)ethylamino]-2-fluorobenzonitrile

5-[1-(1-ethylpiperidin-4-yl)ethylamino]-2-fluorobenzonitrile (PubChem CID 62316616) has the molecular formula C16H22FN3 and a molecular weight of 275.37 g/mol. Its IUPAC name is 5-[1-(1-ethylpiperidin-4-yl)ethylamino]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[1-(1-ethylpiperidin-4-yl)ethylamino]-2-fluorobenzonitrile
PubChem CID62316616
Molecular FormulaC16H22FN3
Molecular Weight275.37 g/mol
Exact Mass275.18
IUPAC Name5-[1-(1-ethylpiperidin-4-yl)ethylamino]-2-fluorobenzonitrile
SMILESCCN1CCC(C(C)Nc2ccc(F)c(C#N)c2)CC1
InChIInChI=1S/C16H22FN3/c1-3-20-8-6-13(7-9-20)12(2)19-15-4-5-16(17)14(10-15)11-18/h4-5,10,12-13,19H,3,6-9H2,1-2H3
InChIKeyVGULXHOWJZEDPF-UHFFFAOYSA-N
XLogP3.23
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(1-ethylpiperidin-4-yl)amino]-2-fluorobenzonitrile
CID 62315553
N-[1-(1-ethylpiperidin-4-yl)ethyl]-3,5-difluoroaniline
CID 43308012
N-[1-(1-ethylpiperidin-4-yl)ethyl]-3-fluoro-4-methoxyaniline
CID 43380417
4-(1-cyclopropylethylamino)benzene-1,2-dicarbonitrile
CID 104819789
2-chloro-4-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile
CID 43308808
N-[1-(1-ethylpiperidin-3-yl)ethyl]-3,4-difluoroaniline
CID 43307811
N-[1-(1-ethylpiperidin-4-yl)ethyl]-3-methylsulfanylaniline
CID 43307452
N-[1-(1-ethylpiperidin-4-yl)ethyl]-2,6-difluoroaniline
CID 43308670
4-(1-cyclohexylethylamino)benzene-1,2-dicarbonitrile
CID 107788205
2-fluoro-5-(pentan-2-ylamino)benzonitrile
CID 62317133
3-[1-(1-ethylpiperidin-4-yl)ethylamino]phenol
CID 43308530
N-[1-(1-ethylpiperidin-4-yl)ethyl]-3-(trifluoromethyl)aniline
CID 43307549

Frequently Asked Questions

What is the IUPAC name of 5-[1-(1-ethylpiperidin-4-yl)ethylamino]-2-fluorobenzonitrile?
The IUPAC name of 5-[1-(1-ethylpiperidin-4-yl)ethylamino]-2-fluorobenzonitrile (CID 62316616) is 5-[1-(1-ethylpiperidin-4-yl)ethylamino]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[1-(1-ethylpiperidin-4-yl)ethylamino]-2-fluorobenzonitrile?
The canonical SMILES for 5-[1-(1-ethylpiperidin-4-yl)ethylamino]-2-fluorobenzonitrile is CCN1CCC(C(C)Nc2ccc(F)c(C#N)c2)CC1.
What is the InChIKey of 5-[1-(1-ethylpiperidin-4-yl)ethylamino]-2-fluorobenzonitrile?
The InChIKey is VGULXHOWJZEDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3/c1-3-20-8-6-13(7-9-20)12(2)19-15-4-5-16(17)14(10-15)11-18/h4-5,10,12-13,19H,3,6-9H2,1-2H3.
What are the key properties of 5-[1-(1-ethylpiperidin-4-yl)ethylamino]-2-fluorobenzonitrile?
5-[1-(1-ethylpiperidin-4-yl)ethylamino]-2-fluorobenzonitrile has a molecular weight of 275.37 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-ethylpiperidin-4-yl)ethylamino]-2-fluorobenzonitrile is sourced from PubChem (CID 62316616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).