2-bromo-4-[ethyl(piperidin-3-ylmethyl)amino]-3-fluorobenzonitrile

C15H19BrFN3 — CID 107537813

IUPAC2-bromo-4-[ethyl(piperidin-3-ylmethyl)amino]-3-fluorobenzonitrile
SMILESCCN(CC1CCCNC1)c1ccc(C#N)c(Br)c1F
InChIInChI=1S/C15H19BrFN3/c1-2-20(10-11-4-3-7-19-9-11)13-6-5-12(8-18)14(16)15(13)17/h5-6,11,19H,2-4,7,9-10H2,1H3
InChIKeyKXFULWJVQAYBGA-UHFFFAOYSA-N
MW340.24 g/mol
LogP3.29
Rot. Bonds4

About 2-bromo-4-[ethyl(piperidin-3-ylmethyl)amino]-3-fluorobenzonitrile

2-bromo-4-[ethyl(piperidin-3-ylmethyl)amino]-3-fluorobenzonitrile (PubChem CID 107537813) has the molecular formula C15H19BrFN3 and a molecular weight of 340.24 g/mol. Its IUPAC name is 2-bromo-4-[ethyl(piperidin-3-ylmethyl)amino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-bromo-4-[ethyl(piperidin-3-ylmethyl)amino]-3-fluorobenzonitrile
PubChem CID107537813
Molecular FormulaC15H19BrFN3
Molecular Weight340.24 g/mol
Exact Mass339.07
IUPAC Name2-bromo-4-[ethyl(piperidin-3-ylmethyl)amino]-3-fluorobenzonitrile
SMILESCCN(CC1CCCNC1)c1ccc(C#N)c(Br)c1F
InChIInChI=1S/C15H19BrFN3/c1-2-20(10-11-4-3-7-19-9-11)13-6-5-12(8-18)14(16)15(13)17/h5-6,11,19H,2-4,7,9-10H2,1H3
InChIKeyKXFULWJVQAYBGA-UHFFFAOYSA-N
XLogP3.29
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[cyclobutylmethyl(ethyl)amino]-2,3-difluorobenzonitrile
CID 107934283
N-ethyl-2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106643566
5-bromo-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile
CID 106642648
2-bromo-3-fluoro-4-[2-methylpropyl(pyrrolidin-2-ylmethyl)amino]benzonitrile
CID 107537803
3-[ethyl(piperidin-3-ylmethyl)amino]-5-fluorobenzonitrile
CID 106643489
5-chloro-2-[piperidin-3-ylmethyl(propyl)amino]benzonitrile
CID 106644235
N-ethyl-5-fluoro-N-(piperidin-3-ylmethyl)pyridin-2-amine
CID 106643283
4-methyl-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile
CID 106642777
2-[ethyl(piperidin-3-ylmethyl)amino]pyrimidine-4-carbonitrile
CID 107552798
2-bromo-6-[piperidin-3-ylmethyl(propyl)amino]benzonitrile
CID 106644108
4-[ethyl(piperidin-3-ylmethyl)amino]-3-fluorobenzenesulfonamide
CID 106643519
3-[ethyl(piperidin-3-ylmethyl)amino]pyrazine-2-carbonitrile
CID 106643570

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[ethyl(piperidin-3-ylmethyl)amino]-3-fluorobenzonitrile?
The IUPAC name of 2-bromo-4-[ethyl(piperidin-3-ylmethyl)amino]-3-fluorobenzonitrile (CID 107537813) is 2-bromo-4-[ethyl(piperidin-3-ylmethyl)amino]-3-fluorobenzonitrile.
What is the SMILES notation for 2-bromo-4-[ethyl(piperidin-3-ylmethyl)amino]-3-fluorobenzonitrile?
The canonical SMILES for 2-bromo-4-[ethyl(piperidin-3-ylmethyl)amino]-3-fluorobenzonitrile is CCN(CC1CCCNC1)c1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-bromo-4-[ethyl(piperidin-3-ylmethyl)amino]-3-fluorobenzonitrile?
The InChIKey is KXFULWJVQAYBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFN3/c1-2-20(10-11-4-3-7-19-9-11)13-6-5-12(8-18)14(16)15(13)17/h5-6,11,19H,2-4,7,9-10H2,1H3.
What are the key properties of 2-bromo-4-[ethyl(piperidin-3-ylmethyl)amino]-3-fluorobenzonitrile?
2-bromo-4-[ethyl(piperidin-3-ylmethyl)amino]-3-fluorobenzonitrile has a molecular weight of 340.24 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[ethyl(piperidin-3-ylmethyl)amino]-3-fluorobenzonitrile is sourced from PubChem (CID 107537813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).