ethane;1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl chloride

C10H15ClF3NO2 — CID 90818476

IUPACethane;1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl chloride
SMILESCC.O=C(Cl)C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H9ClF3NO2.C2H6/c9-6(14)5-1-3-13(4-2-5)7(15)8(10,11)12;1-2/h5H,1-4H2;1-2H3
InChIKeyCBIQOXLPNPEWSU-UHFFFAOYSA-N
MW273.68 g/mol
LogP2.58
Rot. Bonds1

About ethane;1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl chloride

ethane;1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl chloride (PubChem CID 90818476) has the molecular formula C10H15ClF3NO2 and a molecular weight of 273.68 g/mol. Its IUPAC name is ethane;1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl chloride.

Molecular Properties

Compound Nameethane;1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl chloride
PubChem CID90818476
Molecular FormulaC10H15ClF3NO2
Molecular Weight273.68 g/mol
Exact Mass273.07
IUPAC Nameethane;1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl chloride
SMILESCC.O=C(Cl)C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H9ClF3NO2.C2H6/c9-6(14)5-1-3-13(4-2-5)7(15)8(10,11)12;1-2/h5H,1-4H2;1-2H3
InChIKeyCBIQOXLPNPEWSU-UHFFFAOYSA-N
XLogP2.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.68
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Acetylpiperidine-4-carbonyl chloride
CID 100950
1-(Trifluoroacetyl)piperidine-4-carbonyl chloride
CID 11085989
1-(2-Fluoroacetyl)piperidine-4-carbonyl chloride
CID 58282561
1-(3,3,3-Trifluoropropyl)piperidine-4-carbonyl chloride
CID 59333934
1-(3,3,3-Trifluoropropanoyl)piperidine-4-carbonyl chloride
CID 130287985
1-Ethyl-4-fluoropiperidine-4-carbonyl chloride
CID 149297636
2-Fluoro-1-methylpiperidine-4-carbonyl chloride
CID 153837932
1-[4-(2-Chloroacetyl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 39359380
N,N-dimethyl-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
CID 52904894
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
3-Chloro-2-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 65535030

Frequently Asked Questions

What is the IUPAC name of ethane;1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl chloride?
The IUPAC name of ethane;1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl chloride (CID 90818476) is ethane;1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl chloride.
What is the SMILES notation for ethane;1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl chloride?
The canonical SMILES for ethane;1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl chloride is CC.O=C(Cl)C1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of ethane;1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl chloride?
The InChIKey is CBIQOXLPNPEWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF3NO2.C2H6/c9-6(14)5-1-3-13(4-2-5)7(15)8(10,11)12;1-2/h5H,1-4H2;1-2H3.
What are the key properties of ethane;1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl chloride?
ethane;1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl chloride has a molecular weight of 273.68 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl chloride is sourced from PubChem (CID 90818476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).