4-(3-bromo-4-chloroanilino)-3-ethylpiperidine-4-carbonitrile

C14H17BrClN3 — CID 114508086

IUPAC4-(3-bromo-4-chloroanilino)-3-ethylpiperidine-4-carbonitrile
SMILESCCC1CNCCC1(C#N)Nc1ccc(Cl)c(Br)c1
InChIInChI=1S/C14H17BrClN3/c1-2-10-8-18-6-5-14(10,9-17)19-11-3-4-13(16)12(15)7-11/h3-4,7,10,18-19H,2,5-6,8H2,1H3
InChIKeyDPNLUMKGJZDDAY-UHFFFAOYSA-N
MW342.67 g/mol
LogP3.80
Rot. Bonds3

About 4-(3-bromo-4-chloroanilino)-3-ethylpiperidine-4-carbonitrile

4-(3-bromo-4-chloroanilino)-3-ethylpiperidine-4-carbonitrile (PubChem CID 114508086) has the molecular formula C14H17BrClN3 and a molecular weight of 342.67 g/mol. Its IUPAC name is 4-(3-bromo-4-chloroanilino)-3-ethylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name4-(3-bromo-4-chloroanilino)-3-ethylpiperidine-4-carbonitrile
PubChem CID114508086
Molecular FormulaC14H17BrClN3
Molecular Weight342.67 g/mol
Exact Mass341.03
IUPAC Name4-(3-bromo-4-chloroanilino)-3-ethylpiperidine-4-carbonitrile
SMILESCCC1CNCCC1(C#N)Nc1ccc(Cl)c(Br)c1
InChIInChI=1S/C14H17BrClN3/c1-2-10-8-18-6-5-14(10,9-17)19-11-3-4-13(16)12(15)7-11/h3-4,7,10,18-19H,2,5-6,8H2,1H3
InChIKeyDPNLUMKGJZDDAY-UHFFFAOYSA-N
XLogP3.80
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.67
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-chloroanilino)-3-ethylpiperidine-4-carbonitrile?
The IUPAC name of 4-(3-bromo-4-chloroanilino)-3-ethylpiperidine-4-carbonitrile (CID 114508086) is 4-(3-bromo-4-chloroanilino)-3-ethylpiperidine-4-carbonitrile.
What is the SMILES notation for 4-(3-bromo-4-chloroanilino)-3-ethylpiperidine-4-carbonitrile?
The canonical SMILES for 4-(3-bromo-4-chloroanilino)-3-ethylpiperidine-4-carbonitrile is CCC1CNCCC1(C#N)Nc1ccc(Cl)c(Br)c1.
What is the InChIKey of 4-(3-bromo-4-chloroanilino)-3-ethylpiperidine-4-carbonitrile?
The InChIKey is DPNLUMKGJZDDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN3/c1-2-10-8-18-6-5-14(10,9-17)19-11-3-4-13(16)12(15)7-11/h3-4,7,10,18-19H,2,5-6,8H2,1H3.
What are the key properties of 4-(3-bromo-4-chloroanilino)-3-ethylpiperidine-4-carbonitrile?
4-(3-bromo-4-chloroanilino)-3-ethylpiperidine-4-carbonitrile has a molecular weight of 342.67 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-chloroanilino)-3-ethylpiperidine-4-carbonitrile is sourced from PubChem (CID 114508086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).