1-(3-chloropyrrolidin-1-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one

C8H8ClF6NO — CID 103310964

IUPAC1-(3-chloropyrrolidin-1-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
SMILESO=C(C(C(F)(F)F)C(F)(F)F)N1CCC(Cl)C1
InChIInChI=1S/C8H8ClF6NO/c9-4-1-2-16(3-4)6(17)5(7(10,11)12)8(13,14)15/h4-5H,1-3H2
InChIKeyOTQVJKIKQBAYAT-UHFFFAOYSA-N
MW283.60 g/mol
LogP2.57
Rot. Bonds1

About 1-(3-chloropyrrolidin-1-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one

1-(3-chloropyrrolidin-1-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one (PubChem CID 103310964) has the molecular formula C8H8ClF6NO and a molecular weight of 283.60 g/mol. Its IUPAC name is 1-(3-chloropyrrolidin-1-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one.

Molecular Properties

Compound Name1-(3-chloropyrrolidin-1-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
PubChem CID103310964
Molecular FormulaC8H8ClF6NO
Molecular Weight283.60 g/mol
Exact Mass283.02
IUPAC Name1-(3-chloropyrrolidin-1-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
SMILESO=C(C(C(F)(F)F)C(F)(F)F)N1CCC(Cl)C1
InChIInChI=1S/C8H8ClF6NO/c9-4-1-2-16(3-4)6(17)5(7(10,11)12)8(13,14)15/h4-5H,1-3H2
InChIKeyOTQVJKIKQBAYAT-UHFFFAOYSA-N
XLogP2.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.60
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3-chloropyrrolidin-1-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropyrrolidin-1-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
The IUPAC name of 1-(3-chloropyrrolidin-1-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one (CID 103310964) is 1-(3-chloropyrrolidin-1-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one.
What is the SMILES notation for 1-(3-chloropyrrolidin-1-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
The canonical SMILES for 1-(3-chloropyrrolidin-1-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one is O=C(C(C(F)(F)F)C(F)(F)F)N1CCC(Cl)C1.
What is the InChIKey of 1-(3-chloropyrrolidin-1-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
The InChIKey is OTQVJKIKQBAYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF6NO/c9-4-1-2-16(3-4)6(17)5(7(10,11)12)8(13,14)15/h4-5H,1-3H2.
What are the key properties of 1-(3-chloropyrrolidin-1-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
1-(3-chloropyrrolidin-1-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one has a molecular weight of 283.60 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropyrrolidin-1-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one is sourced from PubChem (CID 103310964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).