1-[2-(2-chloroethyl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one

C10H15ClF3NO — CID 63393880

IUPAC1-[2-(2-chloroethyl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CCCCC1CCCl
InChIInChI=1S/C10H15ClF3NO/c11-5-4-8-3-1-2-6-15(8)9(16)7-10(12,13)14/h8H,1-7H2
InChIKeyRIGCPRNDDKQWMD-UHFFFAOYSA-N
MW257.68 g/mol
LogP2.95
Rot. Bonds3

About 1-[2-(2-chloroethyl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one

1-[2-(2-chloroethyl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 63393880) has the molecular formula C10H15ClF3NO and a molecular weight of 257.68 g/mol. Its IUPAC name is 1-[2-(2-chloroethyl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[2-(2-chloroethyl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID63393880
Molecular FormulaC10H15ClF3NO
Molecular Weight257.68 g/mol
Exact Mass257.08
IUPAC Name1-[2-(2-chloroethyl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CCCCC1CCCl
InChIInChI=1S/C10H15ClF3NO/c11-5-4-8-3-1-2-6-15(8)9(16)7-10(12,13)14/h8H,1-7H2
InChIKeyRIGCPRNDDKQWMD-UHFFFAOYSA-N
XLogP2.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 52.95
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

3,3,3-trifluoro-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 79029042
2-(2-chloroethyl)piperidine-1-carboxylic acid
CID 53441587
3,3,3-trifluoro-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 81484577
1-[2-(2-chloroethyl)piperidin-1-yl]-3-methylbutan-1-one
CID 63393584
tert-butyl (2R)-2-(2-chloroethyl)piperidine-1-carboxylate
CID 129372327
1-[2-(2-chloroethyl)piperidin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 65159753
1-[2-(chloromethyl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 103212144
1-[2-(2-chloroethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 63393969
2-(3-chloropropyl)piperidine-1-carboxylic acid
CID 68868477
[2-(2-chloroethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 63393828
1-[3-(2-chloroethyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 114801279
1-adamantyl-[2-(2-chloroethyl)piperidin-1-yl]methanone
CID 63393538

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloroethyl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[2-(2-chloroethyl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one (CID 63393880) is 1-[2-(2-chloroethyl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[2-(2-chloroethyl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[2-(2-chloroethyl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)N1CCCCC1CCCl.
What is the InChIKey of 1-[2-(2-chloroethyl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is RIGCPRNDDKQWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClF3NO/c11-5-4-8-3-1-2-6-15(8)9(16)7-10(12,13)14/h8H,1-7H2.
What are the key properties of 1-[2-(2-chloroethyl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one?
1-[2-(2-chloroethyl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 257.68 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloroethyl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 63393880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).