1-acetyl-4-(2-phenylthiophen-3-yl)piperidine-4-carbonyl fluoride

C18H18FNO2S — CID 88785743

IUPAC1-acetyl-4-(2-phenylthiophen-3-yl)piperidine-4-carbonyl fluoride
SMILESCC(=O)N1CCC(C(=O)F)(c2ccsc2-c2ccccc2)CC1
InChIInChI=1S/C18H18FNO2S/c1-13(21)20-10-8-18(9-11-20,17(19)22)15-7-12-23-16(15)14-5-3-2-4-6-14/h2-7,12H,8-11H2,1H3
InChIKeyZUNQJVKAVSSBHL-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.79
Rot. Bonds3

About 1-acetyl-4-(2-phenylthiophen-3-yl)piperidine-4-carbonyl fluoride

1-acetyl-4-(2-phenylthiophen-3-yl)piperidine-4-carbonyl fluoride (PubChem CID 88785743) has the molecular formula C18H18FNO2S and a molecular weight of 331.41 g/mol. Its IUPAC name is 1-acetyl-4-(2-phenylthiophen-3-yl)piperidine-4-carbonyl fluoride.

Molecular Properties

Compound Name1-acetyl-4-(2-phenylthiophen-3-yl)piperidine-4-carbonyl fluoride
PubChem CID88785743
Molecular FormulaC18H18FNO2S
Molecular Weight331.41 g/mol
Exact Mass331.10
IUPAC Name1-acetyl-4-(2-phenylthiophen-3-yl)piperidine-4-carbonyl fluoride
SMILESCC(=O)N1CCC(C(=O)F)(c2ccsc2-c2ccccc2)CC1
InChIInChI=1S/C18H18FNO2S/c1-13(21)20-10-8-18(9-11-20,17(19)22)15-7-12-23-16(15)14-5-3-2-4-6-14/h2-7,12H,8-11H2,1H3
InChIKeyZUNQJVKAVSSBHL-UHFFFAOYSA-N
XLogP3.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Phenyl-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 2740735
N-ethyl-3-(4-methylphenyl)-N-(thiophen-2-ylmethyl)propanamide
CID 67512015
N-methyl-1-(4-methylphenyl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide
CID 71449606
(4-Tert-butylphenyl)-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 9022655
N-[(2-fluorophenyl)methyl]-N-methyl-3-phenylthiophene-2-carboxamide
CID 24685808
N-(4-fluorobenzyl)-N-methyl-3-phenyl-thiophene-2-carboxamide
CID 24819439
(4R,5R)-5-(Fluoro-thiophen-2-yl-methyl)-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44398130
1-Pyrrolidin-1-yl-3-(4-thiophen-3-ylphenyl)propan-1-one
CID 155513706
1-Thiophen-2-yl-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butane-1,4-dione
CID 71523532
4-Thiophen-2-yl-1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one
CID 89525771
1-(4-Benzylpiperidin-1-yl)-2-(thiophen-2-yl)ethanone
CID 669874
(E)-1-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-2-thiophen-3-ylprop-2-en-1-one
CID 2349712

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-(2-phenylthiophen-3-yl)piperidine-4-carbonyl fluoride?
The IUPAC name of 1-acetyl-4-(2-phenylthiophen-3-yl)piperidine-4-carbonyl fluoride (CID 88785743) is 1-acetyl-4-(2-phenylthiophen-3-yl)piperidine-4-carbonyl fluoride.
What is the SMILES notation for 1-acetyl-4-(2-phenylthiophen-3-yl)piperidine-4-carbonyl fluoride?
The canonical SMILES for 1-acetyl-4-(2-phenylthiophen-3-yl)piperidine-4-carbonyl fluoride is CC(=O)N1CCC(C(=O)F)(c2ccsc2-c2ccccc2)CC1.
What is the InChIKey of 1-acetyl-4-(2-phenylthiophen-3-yl)piperidine-4-carbonyl fluoride?
The InChIKey is ZUNQJVKAVSSBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO2S/c1-13(21)20-10-8-18(9-11-20,17(19)22)15-7-12-23-16(15)14-5-3-2-4-6-14/h2-7,12H,8-11H2,1H3.
What are the key properties of 1-acetyl-4-(2-phenylthiophen-3-yl)piperidine-4-carbonyl fluoride?
1-acetyl-4-(2-phenylthiophen-3-yl)piperidine-4-carbonyl fluoride has a molecular weight of 331.41 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-(2-phenylthiophen-3-yl)piperidine-4-carbonyl fluoride is sourced from PubChem (CID 88785743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).