1-[3-(chloromethyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one

C8H11ClF3NO — CID 63395913

IUPAC1-[3-(chloromethyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CCC(CCl)C1
InChIInChI=1S/C8H11ClF3NO/c9-4-6-1-2-13(5-6)7(14)3-8(10,11)12/h6H,1-5H2
InChIKeyDXLVXSADVNVNCH-UHFFFAOYSA-N
MW229.63 g/mol
LogP2.03
Rot. Bonds2

About 1-[3-(chloromethyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one

1-[3-(chloromethyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 63395913) has the molecular formula C8H11ClF3NO and a molecular weight of 229.63 g/mol. Its IUPAC name is 1-[3-(chloromethyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[3-(chloromethyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID63395913
Molecular FormulaC8H11ClF3NO
Molecular Weight229.63 g/mol
Exact Mass229.05
IUPAC Name1-[3-(chloromethyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CCC(CCl)C1
InChIInChI=1S/C8H11ClF3NO/c9-4-6-1-2-13(5-6)7(14)3-8(10,11)12/h6H,1-5H2
InChIKeyDXLVXSADVNVNCH-UHFFFAOYSA-N
XLogP2.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.63
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[3-(chloromethyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-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-Chloro-4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one
CID 71323300
1-(3-Chloro-4,4,4-trifluorobutyl)pyrrolidin-2-one
CID 91503016
1-[(3S)-3-chloro-4,4,4-trifluorobutyl]pyrrolidin-2-one
CID 173100427
4-(Chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one
CID 174283236
3-chloro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)propanamide
CID 60948138
N-butyl-3-chloro-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
CID 62727414
3-chloro-2-methyl-N-propyl-N-(2,2,2-trifluoroethyl)propanamide
CID 62727415
3-chloro-N-ethyl-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
CID 62728719
4-chloro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)butanamide
CID 63308002
1-(3-Chloropyrrolidin-1-yl)-3,3,3-trifluoropropan-1-one
CID 63397799
3-chloro-N,2-dimethyl-N-(3,3,3-trifluoropropyl)propanamide
CID 65534252
1-(3-Chloropyrrolidin-1-yl)-4,4,4-trifluorobutan-1-one
CID 65715251

Frequently Asked Questions

What is the IUPAC name of 1-[3-(chloromethyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[3-(chloromethyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one (CID 63395913) is 1-[3-(chloromethyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[3-(chloromethyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[3-(chloromethyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)N1CCC(CCl)C1.
What is the InChIKey of 1-[3-(chloromethyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is DXLVXSADVNVNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF3NO/c9-4-6-1-2-13(5-6)7(14)3-8(10,11)12/h6H,1-5H2.
What are the key properties of 1-[3-(chloromethyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one?
1-[3-(chloromethyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 229.63 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(chloromethyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 63395913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).