1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-pyrrolidin-2-ylpiperidine

C17H24ClFN2 — CID 60979360

IUPAC1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-pyrrolidin-2-ylpiperidine
SMILESCC(c1ccc(F)c(Cl)c1)N1CCCC(C2CCCN2)C1
InChIInChI=1S/C17H24ClFN2/c1-12(13-6-7-16(19)15(18)10-13)21-9-3-4-14(11-21)17-5-2-8-20-17/h6-7,10,12,14,17,20H,2-5,8-9,11H2,1H3
InChIKeyTYOBUYRYXKJMRR-UHFFFAOYSA-N
MW310.84 g/mol
LogP4.00
Rot. Bonds3

About 1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-pyrrolidin-2-ylpiperidine

1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-pyrrolidin-2-ylpiperidine (PubChem CID 60979360) has the molecular formula C17H24ClFN2 and a molecular weight of 310.84 g/mol. Its IUPAC name is 1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-pyrrolidin-2-ylpiperidine.

Molecular Properties

Compound Name1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-pyrrolidin-2-ylpiperidine
PubChem CID60979360
Molecular FormulaC17H24ClFN2
Molecular Weight310.84 g/mol
Exact Mass310.16
IUPAC Name1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-pyrrolidin-2-ylpiperidine
SMILESCC(c1ccc(F)c(Cl)c1)N1CCCC(C2CCCN2)C1
InChIInChI=1S/C17H24ClFN2/c1-12(13-6-7-16(19)15(18)10-13)21-9-3-4-14(11-21)17-5-2-8-20-17/h6-7,10,12,14,17,20H,2-5,8-9,11H2,1H3
InChIKeyTYOBUYRYXKJMRR-UHFFFAOYSA-N
XLogP4.00
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.84
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-pyrrolidin-2-ylpiperidine?
The IUPAC name of 1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-pyrrolidin-2-ylpiperidine (CID 60979360) is 1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-pyrrolidin-2-ylpiperidine.
What is the SMILES notation for 1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-pyrrolidin-2-ylpiperidine?
The canonical SMILES for 1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-pyrrolidin-2-ylpiperidine is CC(c1ccc(F)c(Cl)c1)N1CCCC(C2CCCN2)C1.
What is the InChIKey of 1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-pyrrolidin-2-ylpiperidine?
The InChIKey is TYOBUYRYXKJMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClFN2/c1-12(13-6-7-16(19)15(18)10-13)21-9-3-4-14(11-21)17-5-2-8-20-17/h6-7,10,12,14,17,20H,2-5,8-9,11H2,1H3.
What are the key properties of 1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-pyrrolidin-2-ylpiperidine?
1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-pyrrolidin-2-ylpiperidine has a molecular weight of 310.84 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-pyrrolidin-2-ylpiperidine is sourced from PubChem (CID 60979360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).