2-(aminomethyl)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-1-one

C12H14BrF2NO — CID 106944051

IUPAC2-(aminomethyl)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-1-one
SMILESCC(C)C(CN)C(=O)c1c(F)ccc(Br)c1F
InChIInChI=1S/C12H14BrF2NO/c1-6(2)7(5-16)12(17)10-9(14)4-3-8(13)11(10)15/h3-4,6-7H,5,16H2,1-2H3
InChIKeyYDIMYHBJCQNJQN-UHFFFAOYSA-N
MW306.15 g/mol
LogP3.14
Rot. Bonds4

About 2-(aminomethyl)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-1-one

2-(aminomethyl)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-1-one (PubChem CID 106944051) has the molecular formula C12H14BrF2NO and a molecular weight of 306.15 g/mol. Its IUPAC name is 2-(aminomethyl)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-1-one
PubChem CID106944051
Molecular FormulaC12H14BrF2NO
Molecular Weight306.15 g/mol
Exact Mass305.02
IUPAC Name2-(aminomethyl)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-1-one
SMILESCC(C)C(CN)C(=O)c1c(F)ccc(Br)c1F
InChIInChI=1S/C12H14BrF2NO/c1-6(2)7(5-16)12(17)10-9(14)4-3-8(13)11(10)15/h3-4,6-7H,5,16H2,1-2H3
InChIKeyYDIMYHBJCQNJQN-UHFFFAOYSA-N
XLogP3.14
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 ≤ 53.14
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-hydroxy-3-methylbutan-1-one
CID 106941912
1-(3-bromo-2,6-difluorophenyl)-2-methoxy-3-methylbutan-1-one
CID 106941861
2-(aminomethyl)-1-(3,4-difluorophenyl)-3-methylbutan-1-one
CID 116573820
3-bromo-2,6-difluoro-N-(2-methylpropyl)benzamide
CID 83405802
3-bromo-2,6-difluorobenzoyl chloride
CID 51000132
2-(3-bromo-2,6-difluorophenyl)propan-1-amine
CID 106943854
2-amino-1-(3-bromo-2,6-difluorophenyl)-2-methylpentan-1-one
CID 106944004
1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropan-1-one
CID 106941670
(Z)-1-(3-bromo-2,6-difluorophenyl)-2-ethylbut-2-en-1-one
CID 106941899
[2-(2-aminoethyl)phenyl]-(3-bromo-2,6-difluorophenyl)methanone
CID 106944059
2-(aminomethyl)-N-(2,5-difluorophenyl)-N,3-dimethylbutanamide
CID 115187511
(3-bromo-2,6-difluorophenyl)-phenylmethanone
CID 106941652

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-1-one?
The IUPAC name of 2-(aminomethyl)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-1-one (CID 106944051) is 2-(aminomethyl)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-1-one.
What is the SMILES notation for 2-(aminomethyl)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-1-one?
The canonical SMILES for 2-(aminomethyl)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-1-one is CC(C)C(CN)C(=O)c1c(F)ccc(Br)c1F.
What is the InChIKey of 2-(aminomethyl)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-1-one?
The InChIKey is YDIMYHBJCQNJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NO/c1-6(2)7(5-16)12(17)10-9(14)4-3-8(13)11(10)15/h3-4,6-7H,5,16H2,1-2H3.
What are the key properties of 2-(aminomethyl)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-1-one?
2-(aminomethyl)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-1-one has a molecular weight of 306.15 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-1-one is sourced from PubChem (CID 106944051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).