2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

C9H12BrF3N2O2 — CID 168504856

IUPAC2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CN1CC(CBr)CC1=O)NCC(F)(F)F
InChIInChI=1S/C9H12BrF3N2O2/c10-2-6-1-8(17)15(3-6)4-7(16)14-5-9(11,12)13/h6H,1-5H2,(H,14,16)
InChIKeyMVNYEVQITYBDBQ-UHFFFAOYSA-N
MW317.11 g/mol
LogP0.91
Rot. Bonds4

About 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 168504856) has the molecular formula C9H12BrF3N2O2 and a molecular weight of 317.11 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID168504856
Molecular FormulaC9H12BrF3N2O2
Molecular Weight317.11 g/mol
Exact Mass316.00
IUPAC Name2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CN1CC(CBr)CC1=O)NCC(F)(F)F
InChIInChI=1S/C9H12BrF3N2O2/c10-2-6-1-8(17)15(3-6)4-7(16)14-5-9(11,12)13/h6H,1-5H2,(H,14,16)
InChIKeyMVNYEVQITYBDBQ-UHFFFAOYSA-N
XLogP0.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.11
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-2-oxopyrrolidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 168700091
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]acetic acid
CID 168504859
4-(bromomethyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-2-one
CID 168504855
2-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 112594276
4-(bromomethyl)-1-(2,2-difluoroethyl)pyrrolidin-2-one
CID 168504854
2-[[2-[[2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]acetyl]amino]acetic acid
CID 168660146
2-(5-oxo-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 103195676
tert-butyl N-[6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate
CID 168503582
4-(bromomethyl)-1-(3-hydroxypropyl)pyrrolidin-2-one
CID 168504911
5-oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrolidine-2-carboxylic acid
CID 62874671
[1-[2-(tert-butylamino)-2-oxoethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675045
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]ethanesulfonic acid
CID 168504951

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 168504856) is 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is O=C(CN1CC(CBr)CC1=O)NCC(F)(F)F.
What is the InChIKey of 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is MVNYEVQITYBDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrF3N2O2/c10-2-6-1-8(17)15(3-6)4-7(16)14-5-9(11,12)13/h6H,1-5H2,(H,14,16).
What are the key properties of 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 317.11 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 168504856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).