N-[(4,5-dibromofuran-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine

C13H16Br2F3NO2 — CID 62083615

IUPACN-[(4,5-dibromofuran-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
SMILESFC(F)(F)COC1CCCC(NCc2cc(Br)c(Br)o2)C1
InChIInChI=1S/C13H16Br2F3NO2/c14-11-5-10(21-12(11)15)6-19-8-2-1-3-9(4-8)20-7-13(16,17)18/h5,8-9,19H,1-4,6-7H2
InChIKeyJAIQEJNOSBKIQM-UHFFFAOYSA-N
MW435.08 g/mol
LogP4.78
Rot. Bonds5

About N-[(4,5-dibromofuran-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine

N-[(4,5-dibromofuran-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine (PubChem CID 62083615) has the molecular formula C13H16Br2F3NO2 and a molecular weight of 435.08 g/mol. Its IUPAC name is N-[(4,5-dibromofuran-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine.

Molecular Properties

Compound NameN-[(4,5-dibromofuran-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
PubChem CID62083615
Molecular FormulaC13H16Br2F3NO2
Molecular Weight435.08 g/mol
Exact Mass432.95
IUPAC NameN-[(4,5-dibromofuran-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
SMILESFC(F)(F)COC1CCCC(NCc2cc(Br)c(Br)o2)C1
InChIInChI=1S/C13H16Br2F3NO2/c14-11-5-10(21-12(11)15)6-19-8-2-1-3-9(4-8)20-7-13(16,17)18/h5,8-9,19H,1-4,6-7H2
InChIKeyJAIQEJNOSBKIQM-UHFFFAOYSA-N
XLogP4.78
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.08
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromofuran-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
The IUPAC name of N-[(4,5-dibromofuran-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine (CID 62083615) is N-[(4,5-dibromofuran-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine.
What is the SMILES notation for N-[(4,5-dibromofuran-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
The canonical SMILES for N-[(4,5-dibromofuran-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine is FC(F)(F)COC1CCCC(NCc2cc(Br)c(Br)o2)C1.
What is the InChIKey of N-[(4,5-dibromofuran-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
The InChIKey is JAIQEJNOSBKIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2F3NO2/c14-11-5-10(21-12(11)15)6-19-8-2-1-3-9(4-8)20-7-13(16,17)18/h5,8-9,19H,1-4,6-7H2.
What are the key properties of N-[(4,5-dibromofuran-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
N-[(4,5-dibromofuran-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine has a molecular weight of 435.08 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromofuran-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine is sourced from PubChem (CID 62083615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).