3-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)piperidine

C11H19ClF3N — CID 115518381

IUPAC3-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)piperidine
SMILESFC(F)(F)CCCN1CCCC(CCCl)C1
InChIInChI=1S/C11H19ClF3N/c12-6-4-10-3-1-7-16(9-10)8-2-5-11(13,14)15/h10H,1-9H2
InChIKeyNLBHPOKWRJBVEB-UHFFFAOYSA-N
MW257.73 g/mol
LogP3.67
Rot. Bonds5

About 3-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)piperidine

3-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)piperidine (PubChem CID 115518381) has the molecular formula C11H19ClF3N and a molecular weight of 257.73 g/mol. Its IUPAC name is 3-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)piperidine.

Molecular Properties

Compound Name3-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)piperidine
PubChem CID115518381
Molecular FormulaC11H19ClF3N
Molecular Weight257.73 g/mol
Exact Mass257.12
IUPAC Name3-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)piperidine
SMILESFC(F)(F)CCCN1CCCC(CCCl)C1
InChIInChI=1S/C11H19ClF3N/c12-6-4-10-3-1-7-16(9-10)8-2-5-11(13,14)15/h10H,1-9H2
InChIKeyNLBHPOKWRJBVEB-UHFFFAOYSA-N
XLogP3.67
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.73
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(bromomethyl)-1-(4,4,4-trifluorobutyl)piperidine
CID 115518477
3-(2-chloroethyl)-1-(2,2,2-trifluoroethyl)piperidine
CID 63388757
1-(2-butoxyethyl)-3-(2-chloroethyl)piperidine
CID 63388194
3-(2-chloroethyl)-1-[3-(oxolan-2-yl)propyl]piperidine
CID 65165279
3-(2-chloroethyl)-1-[2-(3-methoxypropoxy)ethyl]piperidine
CID 103183960
3-(2-chloroethyl)-1-(2-methoxyethyl)piperidine
CID 63388660
N-[[1-(4,4,4-trifluorobutyl)piperidin-3-yl]methyl]cyclopropanecarboxamide
CID 131929382
1-(4,4,4-trifluorobutyl)piperidine-3-carbonitrile
CID 115513923
N-[(2-chlorophenyl)methyl]-3-[1-(4,4,4-trifluorobutyl)piperidin-3-yl]propanamide
CID 45228946
3-(2-bromoethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine
CID 80690484
1-[1-(4,4,4-trifluorobutyl)piperidin-3-yl]ethanamine
CID 115512948
3-(chloromethyl)-1-(3-pyrrolidin-1-ylpropyl)piperidine
CID 63386793

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)piperidine?
The IUPAC name of 3-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)piperidine (CID 115518381) is 3-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)piperidine.
What is the SMILES notation for 3-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)piperidine?
The canonical SMILES for 3-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)piperidine is FC(F)(F)CCCN1CCCC(CCCl)C1.
What is the InChIKey of 3-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)piperidine?
The InChIKey is NLBHPOKWRJBVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClF3N/c12-6-4-10-3-1-7-16(9-10)8-2-5-11(13,14)15/h10H,1-9H2.
What are the key properties of 3-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)piperidine?
3-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)piperidine has a molecular weight of 257.73 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)piperidine is sourced from PubChem (CID 115518381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).