[3-(2-bromoethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone

C14H21BrF3NO — CID 114801501

IUPAC[3-(2-bromoethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone
SMILESO=C(C1CCCCC1C(F)(F)F)N1CCC(CCBr)C1
InChIInChI=1S/C14H21BrF3NO/c15-7-5-10-6-8-19(9-10)13(20)11-3-1-2-4-12(11)14(16,17)18/h10-12H,1-9H2
InChIKeyOFYXWEPPKYNWRQ-UHFFFAOYSA-N
MW356.23 g/mol
LogP3.99
Rot. Bonds3

About [3-(2-bromoethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone

[3-(2-bromoethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone (PubChem CID 114801501) has the molecular formula C14H21BrF3NO and a molecular weight of 356.23 g/mol. Its IUPAC name is [3-(2-bromoethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone.

Molecular Properties

Compound Name[3-(2-bromoethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone
PubChem CID114801501
Molecular FormulaC14H21BrF3NO
Molecular Weight356.23 g/mol
Exact Mass355.08
IUPAC Name[3-(2-bromoethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone
SMILESO=C(C1CCCCC1C(F)(F)F)N1CCC(CCBr)C1
InChIInChI=1S/C14H21BrF3NO/c15-7-5-10-6-8-19(9-10)13(20)11-3-1-2-4-12(11)14(16,17)18/h10-12H,1-9H2
InChIKeyOFYXWEPPKYNWRQ-UHFFFAOYSA-N
XLogP3.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 53.99
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-bromoethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone?
The IUPAC name of [3-(2-bromoethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone (CID 114801501) is [3-(2-bromoethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone.
What is the SMILES notation for [3-(2-bromoethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone?
The canonical SMILES for [3-(2-bromoethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone is O=C(C1CCCCC1C(F)(F)F)N1CCC(CCBr)C1.
What is the InChIKey of [3-(2-bromoethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone?
The InChIKey is OFYXWEPPKYNWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrF3NO/c15-7-5-10-6-8-19(9-10)13(20)11-3-1-2-4-12(11)14(16,17)18/h10-12H,1-9H2.
What are the key properties of [3-(2-bromoethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone?
[3-(2-bromoethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone has a molecular weight of 356.23 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bromoethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone is sourced from PubChem (CID 114801501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).