1-(3-bromo-4-fluoro-5-propan-2-ylphenyl)-2-(methylamino)ethanone

C12H15BrFNO — CID 117465073

IUPAC1-(3-bromo-4-fluoro-5-propan-2-ylphenyl)-2-(methylamino)ethanone
SMILESCNCC(=O)c1cc(Br)c(F)c(C(C)C)c1
InChIInChI=1S/C12H15BrFNO/c1-7(2)9-4-8(11(16)6-15-3)5-10(13)12(9)14/h4-5,7,15H,6H2,1-3H3
InChIKeyRHQHHIDWASBICG-UHFFFAOYSA-N
MW288.16 g/mol
LogP3.11
Rot. Bonds4

About 1-(3-bromo-4-fluoro-5-propan-2-ylphenyl)-2-(methylamino)ethanone

1-(3-bromo-4-fluoro-5-propan-2-ylphenyl)-2-(methylamino)ethanone (PubChem CID 117465073) has the molecular formula C12H15BrFNO and a molecular weight of 288.16 g/mol. Its IUPAC name is 1-(3-bromo-4-fluoro-5-propan-2-ylphenyl)-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-(3-bromo-4-fluoro-5-propan-2-ylphenyl)-2-(methylamino)ethanone
PubChem CID117465073
Molecular FormulaC12H15BrFNO
Molecular Weight288.16 g/mol
Exact Mass287.03
IUPAC Name1-(3-bromo-4-fluoro-5-propan-2-ylphenyl)-2-(methylamino)ethanone
SMILESCNCC(=O)c1cc(Br)c(F)c(C(C)C)c1
InChIInChI=1S/C12H15BrFNO/c1-7(2)9-4-8(11(16)6-15-3)5-10(13)12(9)14/h4-5,7,15H,6H2,1-3H3
InChIKeyRHQHHIDWASBICG-UHFFFAOYSA-N
XLogP3.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.16
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-amino-3,5-dibromophenyl)-2-(methylamino)ethanone
CID 21109899
1-(3-bromo-5-fluoro-4-methylsulfanylphenyl)-2-(methylamino)ethanone
CID 117471718
3-(3-bromo-4-fluoro-5-propan-2-ylphenyl)propanoic acid
CID 117466931
1-(3-bromo-4,5-dimethoxyphenyl)-2-(methylamino)ethanone
CID 117464842
1-(2-bromo-4,5-difluorophenyl)-2-(methylamino)ethanone
CID 117414294
2-(3-bromo-4-fluoro-5-propan-2-ylphenyl)-2-hydroxyacetic acid
CID 117470016
1-(4-bromo-2,5-difluorophenyl)-2-(methylamino)ethanone
CID 84807262
1-(3-bromo-2-fluoro-5-propan-2-ylphenyl)-2-(methylamino)ethanol
CID 117468684
1-(3-fluoro-4-pentan-3-ylphenyl)-2-(methylamino)ethanone
CID 117347376
1-(2-bromo-4-chloro-6-fluorophenyl)-2-(methylamino)ethanone
CID 84811946
1-(4-fluoro-3-methylphenyl)-2-(methylamino)ethanone
CID 82075088
1-[3,4-bis(methylsulfanyl)phenyl]-2-(methylamino)ethanone
CID 117355944

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluoro-5-propan-2-ylphenyl)-2-(methylamino)ethanone?
The IUPAC name of 1-(3-bromo-4-fluoro-5-propan-2-ylphenyl)-2-(methylamino)ethanone (CID 117465073) is 1-(3-bromo-4-fluoro-5-propan-2-ylphenyl)-2-(methylamino)ethanone.
What is the SMILES notation for 1-(3-bromo-4-fluoro-5-propan-2-ylphenyl)-2-(methylamino)ethanone?
The canonical SMILES for 1-(3-bromo-4-fluoro-5-propan-2-ylphenyl)-2-(methylamino)ethanone is CNCC(=O)c1cc(Br)c(F)c(C(C)C)c1.
What is the InChIKey of 1-(3-bromo-4-fluoro-5-propan-2-ylphenyl)-2-(methylamino)ethanone?
The InChIKey is RHQHHIDWASBICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO/c1-7(2)9-4-8(11(16)6-15-3)5-10(13)12(9)14/h4-5,7,15H,6H2,1-3H3.
What are the key properties of 1-(3-bromo-4-fluoro-5-propan-2-ylphenyl)-2-(methylamino)ethanone?
1-(3-bromo-4-fluoro-5-propan-2-ylphenyl)-2-(methylamino)ethanone has a molecular weight of 288.16 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluoro-5-propan-2-ylphenyl)-2-(methylamino)ethanone is sourced from PubChem (CID 117465073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).