1-[1-(aminomethyl)cyclohexyl]-3-(5-bromo-2-fluorophenyl)propan-2-one

C16H21BrFNO — CID 116614498

IUPAC1-[1-(aminomethyl)cyclohexyl]-3-(5-bromo-2-fluorophenyl)propan-2-one
SMILESNCC1(CC(=O)Cc2cc(Br)ccc2F)CCCCC1
InChIInChI=1S/C16H21BrFNO/c17-13-4-5-15(18)12(8-13)9-14(20)10-16(11-19)6-2-1-3-7-16/h4-5,8H,1-3,6-7,9-11,19H2
InChIKeyHVEYWPZWTSLCCF-UHFFFAOYSA-N
MW342.25 g/mol
LogP4.00
Rot. Bonds5

About 1-[1-(aminomethyl)cyclohexyl]-3-(5-bromo-2-fluorophenyl)propan-2-one

1-[1-(aminomethyl)cyclohexyl]-3-(5-bromo-2-fluorophenyl)propan-2-one (PubChem CID 116614498) has the molecular formula C16H21BrFNO and a molecular weight of 342.25 g/mol. Its IUPAC name is 1-[1-(aminomethyl)cyclohexyl]-3-(5-bromo-2-fluorophenyl)propan-2-one.

Molecular Properties

Compound Name1-[1-(aminomethyl)cyclohexyl]-3-(5-bromo-2-fluorophenyl)propan-2-one
PubChem CID116614498
Molecular FormulaC16H21BrFNO
Molecular Weight342.25 g/mol
Exact Mass341.08
IUPAC Name1-[1-(aminomethyl)cyclohexyl]-3-(5-bromo-2-fluorophenyl)propan-2-one
SMILESNCC1(CC(=O)Cc2cc(Br)ccc2F)CCCCC1
InChIInChI=1S/C16H21BrFNO/c17-13-4-5-15(18)12(8-13)9-14(20)10-16(11-19)6-2-1-3-7-16/h4-5,8H,1-3,6-7,9-11,19H2
InChIKeyHVEYWPZWTSLCCF-UHFFFAOYSA-N
XLogP4.00
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.25
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(aminomethyl)cyclohexyl]-3-(3-bromo-2,6-difluorophenyl)propan-2-one
CID 106272814
[1-[(5-bromo-2-fluorophenyl)methyl]cyclobutyl]methanamine
CID 65194695
1-[1-(aminomethyl)cyclohexyl]-3-(2,3-difluorophenyl)propan-2-one
CID 116614499
1-[1-(aminomethyl)cyclohexyl]-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 114350536
2-(5-bromo-2-fluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone
CID 79066408
[1-[(5-bromo-2-fluorophenyl)methyl]cyclopropyl]methanamine
CID 66023755
N-[[1-(aminomethyl)cyclopropyl]methyl]-2-(5-bromo-2-fluorophenyl)-N-methylacetamide
CID 115272674
1-(5-bromo-2-fluorophenyl)-3-cyclohexylsulfanylpropan-2-one
CID 65139930
1-[1-(aminomethyl)cyclopentyl]-2-(4-bromo-2-fluorophenyl)ethanone
CID 116601033
2-(5-bromo-2-fluorophenyl)-1-cyclooctylethanone
CID 80602139
1-[(5-bromo-2-fluorophenyl)methyl]cycloheptan-1-ol
CID 65147295
1-[1-(aminomethyl)cyclohexyl]-3-(2,3-dihydro-1H-inden-5-yl)propan-2-one
CID 116614445

Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)cyclohexyl]-3-(5-bromo-2-fluorophenyl)propan-2-one?
The IUPAC name of 1-[1-(aminomethyl)cyclohexyl]-3-(5-bromo-2-fluorophenyl)propan-2-one (CID 116614498) is 1-[1-(aminomethyl)cyclohexyl]-3-(5-bromo-2-fluorophenyl)propan-2-one.
What is the SMILES notation for 1-[1-(aminomethyl)cyclohexyl]-3-(5-bromo-2-fluorophenyl)propan-2-one?
The canonical SMILES for 1-[1-(aminomethyl)cyclohexyl]-3-(5-bromo-2-fluorophenyl)propan-2-one is NCC1(CC(=O)Cc2cc(Br)ccc2F)CCCCC1.
What is the InChIKey of 1-[1-(aminomethyl)cyclohexyl]-3-(5-bromo-2-fluorophenyl)propan-2-one?
The InChIKey is HVEYWPZWTSLCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFNO/c17-13-4-5-15(18)12(8-13)9-14(20)10-16(11-19)6-2-1-3-7-16/h4-5,8H,1-3,6-7,9-11,19H2.
What are the key properties of 1-[1-(aminomethyl)cyclohexyl]-3-(5-bromo-2-fluorophenyl)propan-2-one?
1-[1-(aminomethyl)cyclohexyl]-3-(5-bromo-2-fluorophenyl)propan-2-one has a molecular weight of 342.25 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)cyclohexyl]-3-(5-bromo-2-fluorophenyl)propan-2-one is sourced from PubChem (CID 116614498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).