4-(2-chloro-3-ethylphenyl)-2-fluorobenzonitrile;3-methyl-3-pentylpiperidine

C26H34ClFN2 — CID 171831579

IUPAC4-(2-chloro-3-ethylphenyl)-2-fluorobenzonitrile;3-methyl-3-pentylpiperidine
SMILESCCCCCC1(C)CCCNC1.CCc1cccc(-c2ccc(C#N)c(F)c2)c1Cl
InChIInChI=1S/C15H11ClFN.C11H23N/c1-2-10-4-3-5-13(15(10)16)11-6-7-12(9-18)14(17)8-11;1-3-4-5-7-11(2)8-6-9-12-10-11/h3-8H,2H2,1H3;12H,3-10H2,1-2H3
InChIKeyOWHQDPXFXZIPPT-UHFFFAOYSA-N
MW429.02 g/mol
LogP7.54
Rot. Bonds6

About 4-(2-chloro-3-ethylphenyl)-2-fluorobenzonitrile;3-methyl-3-pentylpiperidine

4-(2-chloro-3-ethylphenyl)-2-fluorobenzonitrile;3-methyl-3-pentylpiperidine (PubChem CID 171831579) has the molecular formula C26H34ClFN2 and a molecular weight of 429.02 g/mol. Its IUPAC name is 4-(2-chloro-3-ethylphenyl)-2-fluorobenzonitrile;3-methyl-3-pentylpiperidine.

Molecular Properties

Compound Name4-(2-chloro-3-ethylphenyl)-2-fluorobenzonitrile;3-methyl-3-pentylpiperidine
PubChem CID171831579
Molecular FormulaC26H34ClFN2
Molecular Weight429.02 g/mol
Exact Mass428.24
IUPAC Name4-(2-chloro-3-ethylphenyl)-2-fluorobenzonitrile;3-methyl-3-pentylpiperidine
SMILESCCCCCC1(C)CCCNC1.CCc1cccc(-c2ccc(C#N)c(F)c2)c1Cl
InChIInChI=1S/C15H11ClFN.C11H23N/c1-2-10-4-3-5-13(15(10)16)11-6-7-12(9-18)14(17)8-11;1-3-4-5-7-11(2)8-6-9-12-10-11/h3-8H,2H2,1H3;12H,3-10H2,1-2H3
InChIKeyOWHQDPXFXZIPPT-UHFFFAOYSA-N
XLogP7.54
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.02
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-3-ethylphenyl)-2-fluorobenzonitrile;3-methyl-3-pentylpiperidine?
The IUPAC name of 4-(2-chloro-3-ethylphenyl)-2-fluorobenzonitrile;3-methyl-3-pentylpiperidine (CID 171831579) is 4-(2-chloro-3-ethylphenyl)-2-fluorobenzonitrile;3-methyl-3-pentylpiperidine.
What is the SMILES notation for 4-(2-chloro-3-ethylphenyl)-2-fluorobenzonitrile;3-methyl-3-pentylpiperidine?
The canonical SMILES for 4-(2-chloro-3-ethylphenyl)-2-fluorobenzonitrile;3-methyl-3-pentylpiperidine is CCCCCC1(C)CCCNC1.CCc1cccc(-c2ccc(C#N)c(F)c2)c1Cl.
What is the InChIKey of 4-(2-chloro-3-ethylphenyl)-2-fluorobenzonitrile;3-methyl-3-pentylpiperidine?
The InChIKey is OWHQDPXFXZIPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN.C11H23N/c1-2-10-4-3-5-13(15(10)16)11-6-7-12(9-18)14(17)8-11;1-3-4-5-7-11(2)8-6-9-12-10-11/h3-8H,2H2,1H3;12H,3-10H2,1-2H3.
What are the key properties of 4-(2-chloro-3-ethylphenyl)-2-fluorobenzonitrile;3-methyl-3-pentylpiperidine?
4-(2-chloro-3-ethylphenyl)-2-fluorobenzonitrile;3-methyl-3-pentylpiperidine has a molecular weight of 429.02 g/mol, XLogP of 7.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-3-ethylphenyl)-2-fluorobenzonitrile;3-methyl-3-pentylpiperidine is sourced from PubChem (CID 171831579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).