2-chloro-2-(4-fluorophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone

C17H16ClFOS — CID 81237876

IUPAC2-chloro-2-(4-fluorophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone
SMILESO=C(c1cc2c(s1)CCCCC2)C(Cl)c1ccc(F)cc1
InChIInChI=1S/C17H16ClFOS/c18-16(11-6-8-13(19)9-7-11)17(20)15-10-12-4-2-1-3-5-14(12)21-15/h6-10,16H,1-5H2
InChIKeySSSQJUALTNNZBV-UHFFFAOYSA-N
MW322.83 g/mol
LogP5.32
Rot. Bonds3

About 2-chloro-2-(4-fluorophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone

2-chloro-2-(4-fluorophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone (PubChem CID 81237876) has the molecular formula C17H16ClFOS and a molecular weight of 322.83 g/mol. Its IUPAC name is 2-chloro-2-(4-fluorophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-chloro-2-(4-fluorophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone
PubChem CID81237876
Molecular FormulaC17H16ClFOS
Molecular Weight322.83 g/mol
Exact Mass322.06
IUPAC Name2-chloro-2-(4-fluorophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone
SMILESO=C(c1cc2c(s1)CCCCC2)C(Cl)c1ccc(F)cc1
InChIInChI=1S/C17H16ClFOS/c18-16(11-6-8-13(19)9-7-11)17(20)15-10-12-4-2-1-3-5-14(12)21-15/h6-10,16H,1-5H2
InChIKeySSSQJUALTNNZBV-UHFFFAOYSA-N
XLogP5.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.83
LogP ≤ 55.32
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

3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43156947
N'-(4-fluorobenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 7946141
2-(4-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 61079517
1-(1-benzothiophen-2-yl)-2-chloro-2-(4-fluorophenyl)ethanone
CID 81242363
(2,6-difluorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 114972928
[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 16509446
2-chloro-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-2-phenylethanone
CID 81261553
2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)propanedinitrile
CID 79169023
5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl-(2,4,6-trifluorophenyl)methanone
CID 43462933
bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 140811828
N-[(4-fluorophenyl)methyl]-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 112792541
4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 25236556

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(4-fluorophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone?
The IUPAC name of 2-chloro-2-(4-fluorophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone (CID 81237876) is 2-chloro-2-(4-fluorophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone.
What is the SMILES notation for 2-chloro-2-(4-fluorophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone?
The canonical SMILES for 2-chloro-2-(4-fluorophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone is O=C(c1cc2c(s1)CCCCC2)C(Cl)c1ccc(F)cc1.
What is the InChIKey of 2-chloro-2-(4-fluorophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone?
The InChIKey is SSSQJUALTNNZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFOS/c18-16(11-6-8-13(19)9-7-11)17(20)15-10-12-4-2-1-3-5-14(12)21-15/h6-10,16H,1-5H2.
What are the key properties of 2-chloro-2-(4-fluorophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone?
2-chloro-2-(4-fluorophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone has a molecular weight of 322.83 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(4-fluorophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone is sourced from PubChem (CID 81237876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).