4-amino-1-(5-bromothiophen-2-yl)-5,5-dimethylhexan-2-one

C12H18BrNOS — CID 116608350

IUPAC4-amino-1-(5-bromothiophen-2-yl)-5,5-dimethylhexan-2-one
SMILESCC(C)(C)C(N)CC(=O)Cc1ccc(Br)s1
InChIInChI=1S/C12H18BrNOS/c1-12(2,3)10(14)7-8(15)6-9-4-5-11(13)16-9/h4-5,10H,6-7,14H2,1-3H3
InChIKeyMFVOCKUUOHNPRI-UHFFFAOYSA-N
MW304.25 g/mol
LogP3.39
Rot. Bonds4

About 4-amino-1-(5-bromothiophen-2-yl)-5,5-dimethylhexan-2-one

4-amino-1-(5-bromothiophen-2-yl)-5,5-dimethylhexan-2-one (PubChem CID 116608350) has the molecular formula C12H18BrNOS and a molecular weight of 304.25 g/mol. Its IUPAC name is 4-amino-1-(5-bromothiophen-2-yl)-5,5-dimethylhexan-2-one.

Molecular Properties

Compound Name4-amino-1-(5-bromothiophen-2-yl)-5,5-dimethylhexan-2-one
PubChem CID116608350
Molecular FormulaC12H18BrNOS
Molecular Weight304.25 g/mol
Exact Mass303.03
IUPAC Name4-amino-1-(5-bromothiophen-2-yl)-5,5-dimethylhexan-2-one
SMILESCC(C)(C)C(N)CC(=O)Cc1ccc(Br)s1
InChIInChI=1S/C12H18BrNOS/c1-12(2,3)10(14)7-8(15)6-9-4-5-11(13)16-9/h4-5,10H,6-7,14H2,1-3H3
InChIKeyMFVOCKUUOHNPRI-UHFFFAOYSA-N
XLogP3.39
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-1-(5-bromothiophen-2-yl)-3,3,4-trimethylpentan-2-one
CID 116573509
1-(5-ethylthiophen-2-yl)-4,5,5-trimethylhexan-2-one
CID 114967772
(2S)-2-amino-N-[(5-bromothiophen-2-yl)methyl]-3,3-dimethylbutanamide
CID 61165377
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5,5-dimethylhexanamide
CID 106048077
4-amino-1-(2,6-dimethylphenyl)-5,5-dimethylhexan-2-one
CID 116608453
1-(5-bromothiophen-2-yl)butan-2-amine
CID 43565983
1-(5-bromothiophen-2-yl)-3-ethylheptan-2-one
CID 114967313
4-(5-bromothiophen-2-yl)-3-methylbutan-2-one
CID 60997090
[1-(5-bromothiophen-2-yl)-3,3-dimethylbutan-2-yl]hydrazine
CID 105202918
4-amino-1-(5-ethylthiophen-2-yl)pentan-2-one
CID 116556032
4-amino-1-(3-chloro-4-pyridinyl)-5,5-dimethylhexan-2-one
CID 116608406
1-(5-bromothiophen-2-yl)-2-methylheptan-4-one
CID 83934989

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(5-bromothiophen-2-yl)-5,5-dimethylhexan-2-one?
The IUPAC name of 4-amino-1-(5-bromothiophen-2-yl)-5,5-dimethylhexan-2-one (CID 116608350) is 4-amino-1-(5-bromothiophen-2-yl)-5,5-dimethylhexan-2-one.
What is the SMILES notation for 4-amino-1-(5-bromothiophen-2-yl)-5,5-dimethylhexan-2-one?
The canonical SMILES for 4-amino-1-(5-bromothiophen-2-yl)-5,5-dimethylhexan-2-one is CC(C)(C)C(N)CC(=O)Cc1ccc(Br)s1.
What is the InChIKey of 4-amino-1-(5-bromothiophen-2-yl)-5,5-dimethylhexan-2-one?
The InChIKey is MFVOCKUUOHNPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNOS/c1-12(2,3)10(14)7-8(15)6-9-4-5-11(13)16-9/h4-5,10H,6-7,14H2,1-3H3.
What are the key properties of 4-amino-1-(5-bromothiophen-2-yl)-5,5-dimethylhexan-2-one?
4-amino-1-(5-bromothiophen-2-yl)-5,5-dimethylhexan-2-one has a molecular weight of 304.25 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(5-bromothiophen-2-yl)-5,5-dimethylhexan-2-one is sourced from PubChem (CID 116608350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).