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

C12H14BrClFNO — CID 106764103

IUPAC2-(aminomethyl)-1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylbutan-1-one
SMILESCCC(C)(CN)C(=O)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C12H14BrClFNO/c1-3-12(2,6-16)11(17)7-4-5-8(13)9(14)10(7)15/h4-5H,3,6,16H2,1-2H3
InChIKeyODHAVYNPFRPIKA-UHFFFAOYSA-N
MW322.61 g/mol
LogP3.80
Rot. Bonds4

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

2-(aminomethyl)-1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylbutan-1-one (PubChem CID 106764103) has the molecular formula C12H14BrClFNO and a molecular weight of 322.61 g/mol. Its IUPAC name is 2-(aminomethyl)-1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylbutan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylbutan-1-one
PubChem CID106764103
Molecular FormulaC12H14BrClFNO
Molecular Weight322.61 g/mol
Exact Mass320.99
IUPAC Name2-(aminomethyl)-1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylbutan-1-one
SMILESCCC(C)(CN)C(=O)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C12H14BrClFNO/c1-3-12(2,6-16)11(17)7-4-5-8(13)9(14)10(7)15/h4-5H,3,6,16H2,1-2H3
InChIKeyODHAVYNPFRPIKA-UHFFFAOYSA-N
XLogP3.80
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.61
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-(4-bromo-3-chloro-2-fluorophenyl)-2-phenylpropan-1-one
CID 106763962
1-(4-bromo-3-chloro-2-fluorophenyl)-2-methyl-2-morpholin-4-ylbutan-1-one
CID 106761832
2-(aminomethyl)-1-(4-bromo-3-chloro-2-fluorophenyl)butan-1-one
CID 106763995
2-amino-1-(4-bromo-3-chloro-2-fluorophenyl)pentan-1-one
CID 106763933
(E)-1-(4-bromo-3-chloro-2-fluorophenyl)pent-2-en-1-one
CID 106761967
1-(4-bromo-3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
CID 106761854
1-(4-bromo-3-chloro-2-fluorophenyl)decan-1-one
CID 106764158
[4-(aminomethyl)phenyl]-(4-bromo-3-chloro-2-fluorophenyl)methanone
CID 106763911
1-(4-bromo-3-chloro-2-fluorophenyl)-3-(methylamino)propan-1-one
CID 106763954
(2-amino-5-methylphenyl)-(4-bromo-3-chloro-2-fluorophenyl)methanone
CID 106764014
(4-bromo-3-chloro-2-fluorophenyl)-(2-bromo-5-methylphenyl)methanone
CID 106764260
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(3,5-difluorophenyl)ethanone
CID 106761722

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylbutan-1-one?
The IUPAC name of 2-(aminomethyl)-1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylbutan-1-one (CID 106764103) is 2-(aminomethyl)-1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylbutan-1-one.
What is the SMILES notation for 2-(aminomethyl)-1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylbutan-1-one?
The canonical SMILES for 2-(aminomethyl)-1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylbutan-1-one is CCC(C)(CN)C(=O)c1ccc(Br)c(Cl)c1F.
What is the InChIKey of 2-(aminomethyl)-1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylbutan-1-one?
The InChIKey is ODHAVYNPFRPIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClFNO/c1-3-12(2,6-16)11(17)7-4-5-8(13)9(14)10(7)15/h4-5H,3,6,16H2,1-2H3.
What are the key properties of 2-(aminomethyl)-1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylbutan-1-one?
2-(aminomethyl)-1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylbutan-1-one has a molecular weight of 322.61 g/mol, XLogP of 3.80, 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)-2-methylbutan-1-one is sourced from PubChem (CID 106764103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).