(4-bromo-2-chlorophenyl)-(3-ethyl-3-fluoropyrrolidin-1-yl)methanone

C13H14BrClFNO — CID 166085263

IUPAC(4-bromo-2-chlorophenyl)-(3-ethyl-3-fluoropyrrolidin-1-yl)methanone
SMILESCCC1(F)CCN(C(=O)c2ccc(Br)cc2Cl)C1
InChIInChI=1S/C13H14BrClFNO/c1-2-13(16)5-6-17(8-13)12(18)10-4-3-9(14)7-11(10)15/h3-4,7H,2,5-6,8H2,1H3
InChIKeyUWWKJVGJNVKTTE-UHFFFAOYSA-N
MW334.62 g/mol
LogP4.07
Rot. Bonds2

About (4-bromo-2-chlorophenyl)-(3-ethyl-3-fluoropyrrolidin-1-yl)methanone

(4-bromo-2-chlorophenyl)-(3-ethyl-3-fluoropyrrolidin-1-yl)methanone (PubChem CID 166085263) has the molecular formula C13H14BrClFNO and a molecular weight of 334.62 g/mol. Its IUPAC name is (4-bromo-2-chlorophenyl)-(3-ethyl-3-fluoropyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(4-bromo-2-chlorophenyl)-(3-ethyl-3-fluoropyrrolidin-1-yl)methanone
PubChem CID166085263
Molecular FormulaC13H14BrClFNO
Molecular Weight334.62 g/mol
Exact Mass332.99
IUPAC Name(4-bromo-2-chlorophenyl)-(3-ethyl-3-fluoropyrrolidin-1-yl)methanone
SMILESCCC1(F)CCN(C(=O)c2ccc(Br)cc2Cl)C1
InChIInChI=1S/C13H14BrClFNO/c1-2-13(16)5-6-17(8-13)12(18)10-4-3-9(14)7-11(10)15/h3-4,7H,2,5-6,8H2,1H3
InChIKeyUWWKJVGJNVKTTE-UHFFFAOYSA-N
XLogP4.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.62
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-chlorophenyl)-(3-ethyl-3-fluoropyrrolidin-1-yl)methanone?
The IUPAC name of (4-bromo-2-chlorophenyl)-(3-ethyl-3-fluoropyrrolidin-1-yl)methanone (CID 166085263) is (4-bromo-2-chlorophenyl)-(3-ethyl-3-fluoropyrrolidin-1-yl)methanone.
What is the SMILES notation for (4-bromo-2-chlorophenyl)-(3-ethyl-3-fluoropyrrolidin-1-yl)methanone?
The canonical SMILES for (4-bromo-2-chlorophenyl)-(3-ethyl-3-fluoropyrrolidin-1-yl)methanone is CCC1(F)CCN(C(=O)c2ccc(Br)cc2Cl)C1.
What is the InChIKey of (4-bromo-2-chlorophenyl)-(3-ethyl-3-fluoropyrrolidin-1-yl)methanone?
The InChIKey is UWWKJVGJNVKTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClFNO/c1-2-13(16)5-6-17(8-13)12(18)10-4-3-9(14)7-11(10)15/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of (4-bromo-2-chlorophenyl)-(3-ethyl-3-fluoropyrrolidin-1-yl)methanone?
(4-bromo-2-chlorophenyl)-(3-ethyl-3-fluoropyrrolidin-1-yl)methanone has a molecular weight of 334.62 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-chlorophenyl)-(3-ethyl-3-fluoropyrrolidin-1-yl)methanone is sourced from PubChem (CID 166085263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).