2-(aminomethyl)-1-(4-bromo-3-chloro-2-fluorophenyl)butan-1-one

C11H12BrClFNO — CID 106763995

IUPAC2-(aminomethyl)-1-(4-bromo-3-chloro-2-fluorophenyl)butan-1-one
SMILESCCC(CN)C(=O)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C11H12BrClFNO/c1-2-6(5-15)11(16)7-3-4-8(12)9(13)10(7)14/h3-4,6H,2,5,15H2,1H3
InChIKeyQQDVDHOUOSWCHI-UHFFFAOYSA-N
MW308.58 g/mol
LogP3.41
Rot. Bonds4

About 2-(aminomethyl)-1-(4-bromo-3-chloro-2-fluorophenyl)butan-1-one

2-(aminomethyl)-1-(4-bromo-3-chloro-2-fluorophenyl)butan-1-one (PubChem CID 106763995) has the molecular formula C11H12BrClFNO and a molecular weight of 308.58 g/mol. Its IUPAC name is 2-(aminomethyl)-1-(4-bromo-3-chloro-2-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-1-(4-bromo-3-chloro-2-fluorophenyl)butan-1-one
PubChem CID106763995
Molecular FormulaC11H12BrClFNO
Molecular Weight308.58 g/mol
Exact Mass306.98
IUPAC Name2-(aminomethyl)-1-(4-bromo-3-chloro-2-fluorophenyl)butan-1-one
SMILESCCC(CN)C(=O)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C11H12BrClFNO/c1-2-6(5-15)11(16)7-3-4-8(12)9(13)10(7)14/h3-4,6H,2,5,15H2,1H3
InChIKeyQQDVDHOUOSWCHI-UHFFFAOYSA-N
XLogP3.41
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.58
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-(aminomethyl)-1-(4-bromo-3-chloro-2-fluorophenyl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-1-(4-bromo-3-chloro-2-fluorophenyl)pentan-1-one
CID 106763933
2-(aminomethyl)-1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylbutan-1-one
CID 106764103
2-(aminomethyl)-1-(4-bromothiophen-3-yl)butan-1-one
CID 116575230
(E)-1-(4-bromo-3-chloro-2-fluorophenyl)pent-2-en-1-one
CID 106761967
[4-(aminomethyl)phenyl]-(4-bromo-3-chloro-2-fluorophenyl)methanone
CID 106763911
1-(4-bromo-3-chloro-2-fluorophenyl)decan-1-one
CID 106764158
2-(aminomethyl)-1-(3-fluoro-4-pyridinyl)butan-1-one
CID 116575121
1-(4-bromo-3-chloro-2-fluorophenyl)-3-(methylamino)propan-1-one
CID 106763954
(4-bromo-3-chloro-2-fluorophenyl)-[2-(difluoromethoxy)phenyl]methanone
CID 106764270
1-(4-bromo-3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
CID 106761854
1-(2-chloro-3-fluorophenyl)-2-ethylbutan-1-one
CID 115785522
(2-amino-5-methylphenyl)-(4-bromo-3-chloro-2-fluorophenyl)methanone
CID 106764014

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-(4-bromo-3-chloro-2-fluorophenyl)butan-1-one?
The IUPAC name of 2-(aminomethyl)-1-(4-bromo-3-chloro-2-fluorophenyl)butan-1-one (CID 106763995) is 2-(aminomethyl)-1-(4-bromo-3-chloro-2-fluorophenyl)butan-1-one.
What is the SMILES notation for 2-(aminomethyl)-1-(4-bromo-3-chloro-2-fluorophenyl)butan-1-one?
The canonical SMILES for 2-(aminomethyl)-1-(4-bromo-3-chloro-2-fluorophenyl)butan-1-one is CCC(CN)C(=O)c1ccc(Br)c(Cl)c1F.
What is the InChIKey of 2-(aminomethyl)-1-(4-bromo-3-chloro-2-fluorophenyl)butan-1-one?
The InChIKey is QQDVDHOUOSWCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClFNO/c1-2-6(5-15)11(16)7-3-4-8(12)9(13)10(7)14/h3-4,6H,2,5,15H2,1H3.
What are the key properties of 2-(aminomethyl)-1-(4-bromo-3-chloro-2-fluorophenyl)butan-1-one?
2-(aminomethyl)-1-(4-bromo-3-chloro-2-fluorophenyl)butan-1-one has a molecular weight of 308.58 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-(4-bromo-3-chloro-2-fluorophenyl)butan-1-one is sourced from PubChem (CID 106763995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).