2-(4-bromothiophen-2-yl)-1-[1-(dimethylamino)-3-methylcyclohexyl]ethanone

C15H22BrNOS — CID 79074745

IUPAC2-(4-bromothiophen-2-yl)-1-[1-(dimethylamino)-3-methylcyclohexyl]ethanone
SMILESCC1CCCC(C(=O)Cc2cc(Br)cs2)(N(C)C)C1
InChIInChI=1S/C15H22BrNOS/c1-11-5-4-6-15(9-11,17(2)3)14(18)8-13-7-12(16)10-19-13/h7,10-11H,4-6,8-9H2,1-3H3
InChIKeyCQRREVLJRWNRCK-UHFFFAOYSA-N
MW344.32 g/mol
LogP4.13
Rot. Bonds4

About 2-(4-bromothiophen-2-yl)-1-[1-(dimethylamino)-3-methylcyclohexyl]ethanone

2-(4-bromothiophen-2-yl)-1-[1-(dimethylamino)-3-methylcyclohexyl]ethanone (PubChem CID 79074745) has the molecular formula C15H22BrNOS and a molecular weight of 344.32 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-1-[1-(dimethylamino)-3-methylcyclohexyl]ethanone.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-1-[1-(dimethylamino)-3-methylcyclohexyl]ethanone
PubChem CID79074745
Molecular FormulaC15H22BrNOS
Molecular Weight344.32 g/mol
Exact Mass343.06
IUPAC Name2-(4-bromothiophen-2-yl)-1-[1-(dimethylamino)-3-methylcyclohexyl]ethanone
SMILESCC1CCCC(C(=O)Cc2cc(Br)cs2)(N(C)C)C1
InChIInChI=1S/C15H22BrNOS/c1-11-5-4-6-15(9-11,17(2)3)14(18)8-13-7-12(16)10-19-13/h7,10-11H,4-6,8-9H2,1-3H3
InChIKeyCQRREVLJRWNRCK-UHFFFAOYSA-N
XLogP4.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromothiophen-2-yl)-1-[1-(dimethylamino)cycloheptyl]ethanone
CID 79074487
1-[1-(dimethylamino)-3-methylcyclohexyl]-2-thiophen-2-ylethanone
CID 79074375
1-[1-(dimethylamino)-3-methylcyclohexyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 79074674
1-[1-(dimethylamino)-3-methylcyclohexyl]pentan-1-one
CID 79074670
2-(2,4-difluorophenyl)-1-[1-(dimethylamino)-3-methylcyclohexyl]ethanone
CID 79062448
2-(2,6-dichlorophenyl)-1-[1-(dimethylamino)-3-methylcyclohexyl]ethanone
CID 79062570
1-[1-(dimethylamino)-3-methylcyclohexyl]-3-phenylpropan-1-one
CID 79074378
2-(4-bromothiophen-2-yl)-1-(1-methoxycyclobutyl)ethanone
CID 116706997
1-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 65395743
1-[1-(dimethylamino)-3-methylcyclohexyl]-3-(oxolan-2-yl)propan-1-one
CID 79074672
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-[1-(dimethylamino)-3-methylcyclohexyl]ethanone
CID 79062584
1-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-N,4-dimethylcyclohexane-1-carboxamide
CID 115441733

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-1-[1-(dimethylamino)-3-methylcyclohexyl]ethanone?
The IUPAC name of 2-(4-bromothiophen-2-yl)-1-[1-(dimethylamino)-3-methylcyclohexyl]ethanone (CID 79074745) is 2-(4-bromothiophen-2-yl)-1-[1-(dimethylamino)-3-methylcyclohexyl]ethanone.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-1-[1-(dimethylamino)-3-methylcyclohexyl]ethanone?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-1-[1-(dimethylamino)-3-methylcyclohexyl]ethanone is CC1CCCC(C(=O)Cc2cc(Br)cs2)(N(C)C)C1.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-1-[1-(dimethylamino)-3-methylcyclohexyl]ethanone?
The InChIKey is CQRREVLJRWNRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNOS/c1-11-5-4-6-15(9-11,17(2)3)14(18)8-13-7-12(16)10-19-13/h7,10-11H,4-6,8-9H2,1-3H3.
What are the key properties of 2-(4-bromothiophen-2-yl)-1-[1-(dimethylamino)-3-methylcyclohexyl]ethanone?
2-(4-bromothiophen-2-yl)-1-[1-(dimethylamino)-3-methylcyclohexyl]ethanone has a molecular weight of 344.32 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-1-[1-(dimethylamino)-3-methylcyclohexyl]ethanone is sourced from PubChem (CID 79074745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).