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

C10H17ClF3N — CID 114800590

IUPAC3-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)pyrrolidine
SMILESFC(F)(F)CCCN1CCC(CCCl)C1
InChIInChI=1S/C10H17ClF3N/c11-5-2-9-3-7-15(8-9)6-1-4-10(12,13)14/h9H,1-8H2
InChIKeyHWGMTXAKBNOVSP-UHFFFAOYSA-N
MW243.70 g/mol
LogP3.28
Rot. Bonds5

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

3-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)pyrrolidine (PubChem CID 114800590) has the molecular formula C10H17ClF3N and a molecular weight of 243.70 g/mol. Its IUPAC name is 3-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)pyrrolidine.

Molecular Properties

Compound Name3-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)pyrrolidine
PubChem CID114800590
Molecular FormulaC10H17ClF3N
Molecular Weight243.70 g/mol
Exact Mass243.10
IUPAC Name3-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)pyrrolidine
SMILESFC(F)(F)CCCN1CCC(CCCl)C1
InChIInChI=1S/C10H17ClF3N/c11-5-2-9-3-7-15(8-9)6-1-4-10(12,13)14/h9H,1-8H2
InChIKeyHWGMTXAKBNOVSP-UHFFFAOYSA-N
XLogP3.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.70
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)pyrrolidine?
The IUPAC name of 3-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)pyrrolidine (CID 114800590) is 3-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)pyrrolidine.
What is the SMILES notation for 3-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)pyrrolidine?
The canonical SMILES for 3-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)pyrrolidine is FC(F)(F)CCCN1CCC(CCCl)C1.
What is the InChIKey of 3-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)pyrrolidine?
The InChIKey is HWGMTXAKBNOVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClF3N/c11-5-2-9-3-7-15(8-9)6-1-4-10(12,13)14/h9H,1-8H2.
What are the key properties of 3-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)pyrrolidine?
3-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)pyrrolidine has a molecular weight of 243.70 g/mol, XLogP of 3.28, 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)pyrrolidine is sourced from PubChem (CID 114800590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).