2-chloro-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one

C9H13ClF3NO — CID 121201185

IUPAC2-chloro-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one
SMILESCCC(Cl)C(=O)N1CCC(C(F)(F)F)C1
InChIInChI=1S/C9H13ClF3NO/c1-2-7(10)8(15)14-4-3-6(5-14)9(11,12)13/h6-7H,2-5H2,1H3
InChIKeyYEOIEYZMUZYWJP-UHFFFAOYSA-N
MW243.66 g/mol
LogP2.41
Rot. Bonds2

About 2-chloro-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one

2-chloro-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 121201185) has the molecular formula C9H13ClF3NO and a molecular weight of 243.66 g/mol. Its IUPAC name is 2-chloro-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-chloro-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one
PubChem CID121201185
Molecular FormulaC9H13ClF3NO
Molecular Weight243.66 g/mol
Exact Mass243.06
IUPAC Name2-chloro-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one
SMILESCCC(Cl)C(=O)N1CCC(C(F)(F)F)C1
InChIInChI=1S/C9H13ClF3NO/c1-2-7(10)8(15)14-4-3-6(5-14)9(11,12)13/h6-7H,2-5H2,1H3
InChIKeyYEOIEYZMUZYWJP-UHFFFAOYSA-N
XLogP2.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.66
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 2-chloro-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one (CID 121201185) is 2-chloro-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 2-chloro-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 2-chloro-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one is CCC(Cl)C(=O)N1CCC(C(F)(F)F)C1.
What is the InChIKey of 2-chloro-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is YEOIEYZMUZYWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF3NO/c1-2-7(10)8(15)14-4-3-6(5-14)9(11,12)13/h6-7H,2-5H2,1H3.
What are the key properties of 2-chloro-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one?
2-chloro-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 243.66 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 121201185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).