1-[3-chloro-4,4-bis(4-fluorophenyl)but-3-enyl]piperidine

C21H22ClF2N — CID 110168451

IUPAC1-[3-chloro-4,4-bis(4-fluorophenyl)but-3-enyl]piperidine
SMILESFc1ccc(C(=C(Cl)CCN2CCCCC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H22ClF2N/c22-20(12-15-25-13-2-1-3-14-25)21(16-4-8-18(23)9-5-16)17-6-10-19(24)11-7-17/h4-11H,1-3,12-15H2
InChIKeyOQROFCLBXKLWTG-UHFFFAOYSA-N
MW361.86 g/mol
LogP5.84
Rot. Bonds5

About 1-[3-chloro-4,4-bis(4-fluorophenyl)but-3-enyl]piperidine

1-[3-chloro-4,4-bis(4-fluorophenyl)but-3-enyl]piperidine (PubChem CID 110168451) has the molecular formula C21H22ClF2N and a molecular weight of 361.86 g/mol. Its IUPAC name is 1-[3-chloro-4,4-bis(4-fluorophenyl)but-3-enyl]piperidine.

Molecular Properties

Compound Name1-[3-chloro-4,4-bis(4-fluorophenyl)but-3-enyl]piperidine
PubChem CID110168451
Molecular FormulaC21H22ClF2N
Molecular Weight361.86 g/mol
Exact Mass361.14
IUPAC Name1-[3-chloro-4,4-bis(4-fluorophenyl)but-3-enyl]piperidine
SMILESFc1ccc(C(=C(Cl)CCN2CCCCC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H22ClF2N/c22-20(12-15-25-13-2-1-3-14-25)21(16-4-8-18(23)9-5-16)17-6-10-19(24)11-7-17/h4-11H,1-3,12-15H2
InChIKeyOQROFCLBXKLWTG-UHFFFAOYSA-N
XLogP5.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.86
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4,4-bis(4-fluorophenyl)but-3-enyl]piperidine?
The IUPAC name of 1-[3-chloro-4,4-bis(4-fluorophenyl)but-3-enyl]piperidine (CID 110168451) is 1-[3-chloro-4,4-bis(4-fluorophenyl)but-3-enyl]piperidine.
What is the SMILES notation for 1-[3-chloro-4,4-bis(4-fluorophenyl)but-3-enyl]piperidine?
The canonical SMILES for 1-[3-chloro-4,4-bis(4-fluorophenyl)but-3-enyl]piperidine is Fc1ccc(C(=C(Cl)CCN2CCCCC2)c2ccc(F)cc2)cc1.
What is the InChIKey of 1-[3-chloro-4,4-bis(4-fluorophenyl)but-3-enyl]piperidine?
The InChIKey is OQROFCLBXKLWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2N/c22-20(12-15-25-13-2-1-3-14-25)21(16-4-8-18(23)9-5-16)17-6-10-19(24)11-7-17/h4-11H,1-3,12-15H2.
What are the key properties of 1-[3-chloro-4,4-bis(4-fluorophenyl)but-3-enyl]piperidine?
1-[3-chloro-4,4-bis(4-fluorophenyl)but-3-enyl]piperidine has a molecular weight of 361.86 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4,4-bis(4-fluorophenyl)but-3-enyl]piperidine is sourced from PubChem (CID 110168451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).