4-[[(4,5-dibromofuran-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid

C13H17Br2NO3 — CID 79531580

IUPAC4-[[(4,5-dibromofuran-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNCc2cc(Br)c(Br)o2)CC1
InChIInChI=1S/C13H17Br2NO3/c14-11-5-10(19-12(11)15)7-16-6-8-1-3-9(4-2-8)13(17)18/h5,8-9,16H,1-4,6-7H2,(H,17,18)
InChIKeyZWMKEYJQNOYNCJ-UHFFFAOYSA-N
MW395.09 g/mol
LogP3.79
Rot. Bonds5

About 4-[[(4,5-dibromofuran-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid

4-[[(4,5-dibromofuran-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 79531580) has the molecular formula C13H17Br2NO3 and a molecular weight of 395.09 g/mol. Its IUPAC name is 4-[[(4,5-dibromofuran-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(4,5-dibromofuran-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID79531580
Molecular FormulaC13H17Br2NO3
Molecular Weight395.09 g/mol
Exact Mass392.96
IUPAC Name4-[[(4,5-dibromofuran-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNCc2cc(Br)c(Br)o2)CC1
InChIInChI=1S/C13H17Br2NO3/c14-11-5-10(19-12(11)15)7-16-6-8-1-3-9(4-2-8)13(17)18/h5,8-9,16H,1-4,6-7H2,(H,17,18)
InChIKeyZWMKEYJQNOYNCJ-UHFFFAOYSA-N
XLogP3.79
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.09
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1-benzofuran-2-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
CID 79530100
1-[(4,5-dibromofuran-2-yl)methyl]piperidine-4-carboxylic acid
CID 65056412
4-[[(5-bromothiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79531721
4-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532810
4-[(thiophen-2-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532069
2-[(4,5-dibromofuran-2-yl)methylamino]acetamide
CID 62083921
4-[[(4-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 5005578
4-[(4,5-dibromofuran-2-yl)methylamino]butanoic acid
CID 62083449
4-[[(2,4,5-trifluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 106467902
4-[[(3,4-dichlorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532727
4-[[(3-cyclopropylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79971547
4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 5019663

Frequently Asked Questions

What is the IUPAC name of 4-[[(4,5-dibromofuran-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(4,5-dibromofuran-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid (CID 79531580) is 4-[[(4,5-dibromofuran-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(4,5-dibromofuran-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(4,5-dibromofuran-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CNCc2cc(Br)c(Br)o2)CC1.
What is the InChIKey of 4-[[(4,5-dibromofuran-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZWMKEYJQNOYNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO3/c14-11-5-10(19-12(11)15)7-16-6-8-1-3-9(4-2-8)13(17)18/h5,8-9,16H,1-4,6-7H2,(H,17,18).
What are the key properties of 4-[[(4,5-dibromofuran-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[(4,5-dibromofuran-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 395.09 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4,5-dibromofuran-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79531580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).