1-(3-chloropyrrolidin-1-yl)-3,3,3-trifluoropropan-1-one

C7H9ClF3NO — CID 63397799

IUPAC1-(3-chloropyrrolidin-1-yl)-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CCC(Cl)C1
InChIInChI=1S/C7H9ClF3NO/c8-5-1-2-12(4-5)6(13)3-7(9,10)11/h5H,1-4H2
InChIKeyPNEDJHSITSQSSW-UHFFFAOYSA-N
MW215.60 g/mol
LogP1.78
Rot. Bonds1

About 1-(3-chloropyrrolidin-1-yl)-3,3,3-trifluoropropan-1-one

1-(3-chloropyrrolidin-1-yl)-3,3,3-trifluoropropan-1-one (PubChem CID 63397799) has the molecular formula C7H9ClF3NO and a molecular weight of 215.60 g/mol. Its IUPAC name is 1-(3-chloropyrrolidin-1-yl)-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-(3-chloropyrrolidin-1-yl)-3,3,3-trifluoropropan-1-one
PubChem CID63397799
Molecular FormulaC7H9ClF3NO
Molecular Weight215.60 g/mol
Exact Mass215.03
IUPAC Name1-(3-chloropyrrolidin-1-yl)-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CCC(Cl)C1
InChIInChI=1S/C7H9ClF3NO/c8-5-1-2-12(4-5)6(13)3-7(9,10)11/h5H,1-4H2
InChIKeyPNEDJHSITSQSSW-UHFFFAOYSA-N
XLogP1.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.60
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-chloroethyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 114801279
1-(4-aminopiperidin-1-yl)-3,3,3-trifluoropropan-1-one
CID 16776828
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one;hydrochloride
CID 119637247
1-(4-amino-3-methylpiperidin-1-yl)-3,3,3-trifluoropropan-1-one;hydrochloride
CID 119592411
3,3,3-trifluoro-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 60818049
3,3,3-trifluoro-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43422447
3,3,3-trifluoro-1-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 126796221
1-[3-ethyl-4-(ethylamino)piperidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 114506809
3,3,3-trifluoro-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119490768
1-(4-chloro-3-methylpiperidin-1-yl)-3,3-difluorobutan-1-one
CID 130709281
3,3,3-trifluoro-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 61206563
2-methyl-2-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]propanoic acid
CID 83197951

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropyrrolidin-1-yl)-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-(3-chloropyrrolidin-1-yl)-3,3,3-trifluoropropan-1-one (CID 63397799) is 1-(3-chloropyrrolidin-1-yl)-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-(3-chloropyrrolidin-1-yl)-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-(3-chloropyrrolidin-1-yl)-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)N1CCC(Cl)C1.
What is the InChIKey of 1-(3-chloropyrrolidin-1-yl)-3,3,3-trifluoropropan-1-one?
The InChIKey is PNEDJHSITSQSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClF3NO/c8-5-1-2-12(4-5)6(13)3-7(9,10)11/h5H,1-4H2.
What are the key properties of 1-(3-chloropyrrolidin-1-yl)-3,3,3-trifluoropropan-1-one?
1-(3-chloropyrrolidin-1-yl)-3,3,3-trifluoropropan-1-one has a molecular weight of 215.60 g/mol, XLogP of 1.78, 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-trifluoropropan-1-one is sourced from PubChem (CID 63397799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).