1-[4-(2-chloroacetyl)piperidin-1-yl]-2,2,2-trifluoroethanone

C9H11ClF3NO2 — CID 39359380

IUPAC1-[4-(2-chloroacetyl)piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(CCl)C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H11ClF3NO2/c10-5-7(15)6-1-3-14(4-2-6)8(16)9(11,12)13/h6H,1-5H2
InChIKeyLUQHJGZZQHCXRN-UHFFFAOYSA-N
MW257.64 g/mol
LogP1.60
Rot. Bonds2

About 1-[4-(2-chloroacetyl)piperidin-1-yl]-2,2,2-trifluoroethanone

1-[4-(2-chloroacetyl)piperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 39359380) has the molecular formula C9H11ClF3NO2 and a molecular weight of 257.64 g/mol. Its IUPAC name is 1-[4-(2-chloroacetyl)piperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-(2-chloroacetyl)piperidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID39359380
Molecular FormulaC9H11ClF3NO2
Molecular Weight257.64 g/mol
Exact Mass257.04
IUPAC Name1-[4-(2-chloroacetyl)piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(CCl)C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H11ClF3NO2/c10-5-7(15)6-1-3-14(4-2-6)8(16)9(11,12)13/h6H,1-5H2
InChIKeyLUQHJGZZQHCXRN-UHFFFAOYSA-N
XLogP1.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.64
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-Acetylpiperidin-4-yl)-2-chloroethan-1-one
CID 39240662
1,4-Bischloroacetylpiperidine
CID 54311680
1-(Trifluoroacetyl)piperidine-4-carbonyl chloride
CID 11085989
[4-(2-Chloroethyl)piperidin-1-yl]-(2,2-difluorocyclopropyl)methanone
CID 59581203
Ethane;1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl chloride
CID 90818476
1-(3,3,3-Trifluoropropanoyl)piperidine-4-carbonyl chloride
CID 130287985
4-Chloro-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one
CID 63308031
1-[3-(Chloromethyl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 63393426
1-[3-(2-Chloroethyl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 63396189
1-[4-(Chloromethyl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 63397901
4-Chloro-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one
CID 65534444
5-Chloro-1-[4-(trifluoromethyl)piperidin-1-yl]pentan-1-one
CID 65534447

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloroacetyl)piperidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-(2-chloroacetyl)piperidin-1-yl]-2,2,2-trifluoroethanone (CID 39359380) is 1-[4-(2-chloroacetyl)piperidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-(2-chloroacetyl)piperidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-(2-chloroacetyl)piperidin-1-yl]-2,2,2-trifluoroethanone is O=C(CCl)C1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(2-chloroacetyl)piperidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is LUQHJGZZQHCXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3NO2/c10-5-7(15)6-1-3-14(4-2-6)8(16)9(11,12)13/h6H,1-5H2.
What are the key properties of 1-[4-(2-chloroacetyl)piperidin-1-yl]-2,2,2-trifluoroethanone?
1-[4-(2-chloroacetyl)piperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 257.64 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloroacetyl)piperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 39359380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).