[3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone

C13H13BrF3NO — CID 114801630

IUPAC[3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
SMILESO=C(c1cc(F)c(F)c(F)c1)N1CCC(CCBr)C1
InChIInChI=1S/C13H13BrF3NO/c14-3-1-8-2-4-18(7-8)13(19)9-5-10(15)12(17)11(16)6-9/h5-6,8H,1-4,7H2
InChIKeyRSJPFZAXODVLBH-UHFFFAOYSA-N
MW336.15 g/mol
LogP3.35
Rot. Bonds3

About [3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone

[3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone (PubChem CID 114801630) has the molecular formula C13H13BrF3NO and a molecular weight of 336.15 g/mol. Its IUPAC name is [3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone.

Molecular Properties

Compound Name[3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
PubChem CID114801630
Molecular FormulaC13H13BrF3NO
Molecular Weight336.15 g/mol
Exact Mass335.01
IUPAC Name[3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
SMILESO=C(c1cc(F)c(F)c(F)c1)N1CCC(CCBr)C1
InChIInChI=1S/C13H13BrF3NO/c14-3-1-8-2-4-18(7-8)13(19)9-5-10(15)12(17)11(16)6-9/h5-6,8H,1-4,7H2
InChIKeyRSJPFZAXODVLBH-UHFFFAOYSA-N
XLogP3.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)pyrrolidin-1-yl]methanone
CID 114801576
[3-(2-hydroxyethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 63186795
[3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4-dihydroxyphenyl)methanone
CID 107729109
(4-ethylpiperidin-1-yl)-(3,4,5-trifluorophenyl)methanone
CID 63188938
[3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone
CID 114801684
[3-(2-bromoethyl)pyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone
CID 114801515
[3-(chloromethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 63393374
(3-ethylpiperidin-1-yl)-(3,4,5-trifluorophenyl)methanone
CID 55158690
[3-(2-bromoethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone
CID 114022950
[3-(2-bromoethyl)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 114801549
(4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)piperidin-1-yl]methanone
CID 80668874
[3-(2-bromoethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone
CID 107017027

Frequently Asked Questions

What is the IUPAC name of [3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone?
The IUPAC name of [3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone (CID 114801630) is [3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone.
What is the SMILES notation for [3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone?
The canonical SMILES for [3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone is O=C(c1cc(F)c(F)c(F)c1)N1CCC(CCBr)C1.
What is the InChIKey of [3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone?
The InChIKey is RSJPFZAXODVLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO/c14-3-1-8-2-4-18(7-8)13(19)9-5-10(15)12(17)11(16)6-9/h5-6,8H,1-4,7H2.
What are the key properties of [3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone?
[3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone has a molecular weight of 336.15 g/mol, XLogP of 3.35, 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]-(3,4,5-trifluorophenyl)methanone is sourced from PubChem (CID 114801630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).