1-[4-(aminomethyl)cyclohexyl]-2-(4-bromo-2-fluorophenyl)ethanone

C15H19BrFNO — CID 116592499

IUPAC1-[4-(aminomethyl)cyclohexyl]-2-(4-bromo-2-fluorophenyl)ethanone
SMILESNCC1CCC(C(=O)Cc2ccc(Br)cc2F)CC1
InChIInChI=1S/C15H19BrFNO/c16-13-6-5-12(14(17)8-13)7-15(19)11-3-1-10(9-18)2-4-11/h5-6,8,10-11H,1-4,7,9,18H2
InChIKeyJNDYMZFIIGBZTD-UHFFFAOYSA-N
MW328.22 g/mol
LogP3.46
Rot. Bonds4

About 1-[4-(aminomethyl)cyclohexyl]-2-(4-bromo-2-fluorophenyl)ethanone

1-[4-(aminomethyl)cyclohexyl]-2-(4-bromo-2-fluorophenyl)ethanone (PubChem CID 116592499) has the molecular formula C15H19BrFNO and a molecular weight of 328.22 g/mol. Its IUPAC name is 1-[4-(aminomethyl)cyclohexyl]-2-(4-bromo-2-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(aminomethyl)cyclohexyl]-2-(4-bromo-2-fluorophenyl)ethanone
PubChem CID116592499
Molecular FormulaC15H19BrFNO
Molecular Weight328.22 g/mol
Exact Mass327.06
IUPAC Name1-[4-(aminomethyl)cyclohexyl]-2-(4-bromo-2-fluorophenyl)ethanone
SMILESNCC1CCC(C(=O)Cc2ccc(Br)cc2F)CC1
InChIInChI=1S/C15H19BrFNO/c16-13-6-5-12(14(17)8-13)7-15(19)11-3-1-10(9-18)2-4-11/h5-6,8,10-11H,1-4,7,9,18H2
InChIKeyJNDYMZFIIGBZTD-UHFFFAOYSA-N
XLogP3.46
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.22
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(aminomethyl)cyclohexyl]-2-(5-bromo-2-fluorophenyl)ethanone
CID 116592532
2-(5-bromo-2-fluorophenyl)-1-cyclopropylethanone
CID 62622639
2-(5-bromo-2-fluorophenyl)-1-(4-ethylcyclohexyl)ethanone
CID 65393093
1-cyclopropyl-2-(2,4-difluorophenyl)ethanone
CID 23138773
[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]methanamine
CID 43438739
2-(5-bromo-2-fluorophenyl)-1-cyclooctylethanone
CID 80602139
2-(5-bromo-2-fluorophenyl)-1-(4-propan-2-ylcyclohexyl)ethanone
CID 65423697
2-(4-bromo-2-fluorophenyl)-1-(2,2-dimethylcyclohexyl)ethanone
CID 107186821
N-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropylmethanamine
CID 43364189
2-(4-bromo-2-fluorophenyl)acetyl iodide
CID 90435604
2-(4-bromo-2-fluorophenoxy)-1-cyclopropylethanone
CID 63904402
(4-bromophenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 82824431

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)cyclohexyl]-2-(4-bromo-2-fluorophenyl)ethanone?
The IUPAC name of 1-[4-(aminomethyl)cyclohexyl]-2-(4-bromo-2-fluorophenyl)ethanone (CID 116592499) is 1-[4-(aminomethyl)cyclohexyl]-2-(4-bromo-2-fluorophenyl)ethanone.
What is the SMILES notation for 1-[4-(aminomethyl)cyclohexyl]-2-(4-bromo-2-fluorophenyl)ethanone?
The canonical SMILES for 1-[4-(aminomethyl)cyclohexyl]-2-(4-bromo-2-fluorophenyl)ethanone is NCC1CCC(C(=O)Cc2ccc(Br)cc2F)CC1.
What is the InChIKey of 1-[4-(aminomethyl)cyclohexyl]-2-(4-bromo-2-fluorophenyl)ethanone?
The InChIKey is JNDYMZFIIGBZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO/c16-13-6-5-12(14(17)8-13)7-15(19)11-3-1-10(9-18)2-4-11/h5-6,8,10-11H,1-4,7,9,18H2.
What are the key properties of 1-[4-(aminomethyl)cyclohexyl]-2-(4-bromo-2-fluorophenyl)ethanone?
1-[4-(aminomethyl)cyclohexyl]-2-(4-bromo-2-fluorophenyl)ethanone has a molecular weight of 328.22 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)cyclohexyl]-2-(4-bromo-2-fluorophenyl)ethanone is sourced from PubChem (CID 116592499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).