1-[3-(2-chloroethyl)pyrrolidin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one

C10H12ClF6NO — CID 103311097

IUPAC1-[3-(2-chloroethyl)pyrrolidin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
SMILESO=C(C(C(F)(F)F)C(F)(F)F)N1CCC(CCCl)C1
InChIInChI=1S/C10H12ClF6NO/c11-3-1-6-2-4-18(5-6)8(19)7(9(12,13)14)10(15,16)17/h6-7H,1-5H2
InChIKeyRHPJNENSGJDMCD-UHFFFAOYSA-N
MW311.65 g/mol
LogP3.20
Rot. Bonds3

About 1-[3-(2-chloroethyl)pyrrolidin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one

1-[3-(2-chloroethyl)pyrrolidin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one (PubChem CID 103311097) has the molecular formula C10H12ClF6NO and a molecular weight of 311.65 g/mol. Its IUPAC name is 1-[3-(2-chloroethyl)pyrrolidin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one.

Molecular Properties

Compound Name1-[3-(2-chloroethyl)pyrrolidin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
PubChem CID103311097
Molecular FormulaC10H12ClF6NO
Molecular Weight311.65 g/mol
Exact Mass311.05
IUPAC Name1-[3-(2-chloroethyl)pyrrolidin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
SMILESO=C(C(C(F)(F)F)C(F)(F)F)N1CCC(CCCl)C1
InChIInChI=1S/C10H12ClF6NO/c11-3-1-6-2-4-18(5-6)8(19)7(9(12,13)14)10(15,16)17/h6-7H,1-5H2
InChIKeyRHPJNENSGJDMCD-UHFFFAOYSA-N
XLogP3.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.65
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[3-(2-chloroethyl)pyrrolidin-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

Related Compounds

3,3,3-trifluoro-1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)propan-1-one
CID 103310164
1-[3-(2-chloroethyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 114801279
1-(4-ethylpiperidin-1-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 155470023
1-[3-(2-chloroethyl)pyrrolidin-1-yl]ethanone
CID 114801099
1-(3-aminopiperidin-1-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103308956
1-(4-aminopiperidin-1-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103308950
tert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71630011
1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one
CID 114801077
1-[4-(ethylaminomethyl)piperidin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103310424
1-(3-ethyl-4-hydroxypiperidin-1-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103310265
[3-(2-chloroethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 114801098
3,3,3-trifluoro-1-(3-hydroxyazetidin-1-yl)-2-(trifluoromethyl)propan-1-one
CID 103310173

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chloroethyl)pyrrolidin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
The IUPAC name of 1-[3-(2-chloroethyl)pyrrolidin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one (CID 103311097) is 1-[3-(2-chloroethyl)pyrrolidin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one.
What is the SMILES notation for 1-[3-(2-chloroethyl)pyrrolidin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
The canonical SMILES for 1-[3-(2-chloroethyl)pyrrolidin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one is O=C(C(C(F)(F)F)C(F)(F)F)N1CCC(CCCl)C1.
What is the InChIKey of 1-[3-(2-chloroethyl)pyrrolidin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
The InChIKey is RHPJNENSGJDMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF6NO/c11-3-1-6-2-4-18(5-6)8(19)7(9(12,13)14)10(15,16)17/h6-7H,1-5H2.
What are the key properties of 1-[3-(2-chloroethyl)pyrrolidin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
1-[3-(2-chloroethyl)pyrrolidin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one has a molecular weight of 311.65 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chloroethyl)pyrrolidin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one is sourced from PubChem (CID 103311097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).