2-amino-1-(3-bromo-2,6-difluorophenyl)-2-methylpentan-1-one

C12H14BrF2NO — CID 106944004

IUPAC2-amino-1-(3-bromo-2,6-difluorophenyl)-2-methylpentan-1-one
SMILESCCCC(C)(N)C(=O)c1c(F)ccc(Br)c1F
InChIInChI=1S/C12H14BrF2NO/c1-3-6-12(2,16)11(17)9-8(14)5-4-7(13)10(9)15/h4-5H,3,6,16H2,1-2H3
InChIKeyYZWKCALULBQRLV-UHFFFAOYSA-N
MW306.15 g/mol
LogP3.43
Rot. Bonds4

About 2-amino-1-(3-bromo-2,6-difluorophenyl)-2-methylpentan-1-one

2-amino-1-(3-bromo-2,6-difluorophenyl)-2-methylpentan-1-one (PubChem CID 106944004) has the molecular formula C12H14BrF2NO and a molecular weight of 306.15 g/mol. Its IUPAC name is 2-amino-1-(3-bromo-2,6-difluorophenyl)-2-methylpentan-1-one.

Molecular Properties

Compound Name2-amino-1-(3-bromo-2,6-difluorophenyl)-2-methylpentan-1-one
PubChem CID106944004
Molecular FormulaC12H14BrF2NO
Molecular Weight306.15 g/mol
Exact Mass305.02
IUPAC Name2-amino-1-(3-bromo-2,6-difluorophenyl)-2-methylpentan-1-one
SMILESCCCC(C)(N)C(=O)c1c(F)ccc(Br)c1F
InChIInChI=1S/C12H14BrF2NO/c1-3-6-12(2,16)11(17)9-8(14)5-4-7(13)10(9)15/h4-5H,3,6,16H2,1-2H3
InChIKeyYZWKCALULBQRLV-UHFFFAOYSA-N
XLogP3.43
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-2-methylbutan-1-one
CID 106941867
(Z)-1-(3-bromo-2,6-difluorophenyl)-2-ethylbut-2-en-1-one
CID 106941899
1-(3-bromo-2,6-difluorophenyl)-2-methylpentan-2-amine
CID 106273555
1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropan-1-one
CID 106941670
4-(3-bromo-2,6-difluorophenyl)heptan-4-ol
CID 106941520
3-bromo-2,6-difluorobenzoyl chloride
CID 51000132
2-amino-1-(3-fluoro-4-methoxyphenyl)-2-methylpentan-1-one
CID 116557002
2-amino-N-(4-bromo-2,5-difluorophenyl)-2-methylpentanamide
CID 107611809
2-amino-N-(5-bromo-2,4-difluorophenyl)-2-methylpentanamide
CID 102853754
2-(aminomethyl)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-1-one
CID 106944051
2-amino-N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methylpentanamide
CID 119742406
2-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 106273990

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-bromo-2,6-difluorophenyl)-2-methylpentan-1-one?
The IUPAC name of 2-amino-1-(3-bromo-2,6-difluorophenyl)-2-methylpentan-1-one (CID 106944004) is 2-amino-1-(3-bromo-2,6-difluorophenyl)-2-methylpentan-1-one.
What is the SMILES notation for 2-amino-1-(3-bromo-2,6-difluorophenyl)-2-methylpentan-1-one?
The canonical SMILES for 2-amino-1-(3-bromo-2,6-difluorophenyl)-2-methylpentan-1-one is CCCC(C)(N)C(=O)c1c(F)ccc(Br)c1F.
What is the InChIKey of 2-amino-1-(3-bromo-2,6-difluorophenyl)-2-methylpentan-1-one?
The InChIKey is YZWKCALULBQRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NO/c1-3-6-12(2,16)11(17)9-8(14)5-4-7(13)10(9)15/h4-5H,3,6,16H2,1-2H3.
What are the key properties of 2-amino-1-(3-bromo-2,6-difluorophenyl)-2-methylpentan-1-one?
2-amino-1-(3-bromo-2,6-difluorophenyl)-2-methylpentan-1-one has a molecular weight of 306.15 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-bromo-2,6-difluorophenyl)-2-methylpentan-1-one is sourced from PubChem (CID 106944004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).