N-[1-(bromomethyl)-4-methylcyclohexyl]-1-benzofuran-3-carboxamide

C17H20BrNO2 — CID 114315093

IUPACN-[1-(bromomethyl)-4-methylcyclohexyl]-1-benzofuran-3-carboxamide
SMILESCC1CCC(CBr)(NC(=O)c2coc3ccccc23)CC1
InChIInChI=1S/C17H20BrNO2/c1-12-6-8-17(11-18,9-7-12)19-16(20)14-10-21-15-5-3-2-4-13(14)15/h2-5,10,12H,6-9,11H2,1H3,(H,19,20)
InChIKeyNFTVFHOVNNABSW-UHFFFAOYSA-N
MW350.26 g/mol
LogP4.51
Rot. Bonds3

About N-[1-(bromomethyl)-4-methylcyclohexyl]-1-benzofuran-3-carboxamide

N-[1-(bromomethyl)-4-methylcyclohexyl]-1-benzofuran-3-carboxamide (PubChem CID 114315093) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is N-[1-(bromomethyl)-4-methylcyclohexyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)-4-methylcyclohexyl]-1-benzofuran-3-carboxamide
PubChem CID114315093
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC NameN-[1-(bromomethyl)-4-methylcyclohexyl]-1-benzofuran-3-carboxamide
SMILESCC1CCC(CBr)(NC(=O)c2coc3ccccc23)CC1
InChIInChI=1S/C17H20BrNO2/c1-12-6-8-17(11-18,9-7-12)19-16(20)14-10-21-15-5-3-2-4-13(14)15/h2-5,10,12H,6-9,11H2,1H3,(H,19,20)
InChIKeyNFTVFHOVNNABSW-UHFFFAOYSA-N
XLogP4.51
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(bromomethyl)-4-methylcyclohexyl]-1-benzofuran-3-carboxamide?
The IUPAC name of N-[1-(bromomethyl)-4-methylcyclohexyl]-1-benzofuran-3-carboxamide (CID 114315093) is N-[1-(bromomethyl)-4-methylcyclohexyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-[1-(bromomethyl)-4-methylcyclohexyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for N-[1-(bromomethyl)-4-methylcyclohexyl]-1-benzofuran-3-carboxamide is CC1CCC(CBr)(NC(=O)c2coc3ccccc23)CC1.
What is the InChIKey of N-[1-(bromomethyl)-4-methylcyclohexyl]-1-benzofuran-3-carboxamide?
The InChIKey is NFTVFHOVNNABSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2/c1-12-6-8-17(11-18,9-7-12)19-16(20)14-10-21-15-5-3-2-4-13(14)15/h2-5,10,12H,6-9,11H2,1H3,(H,19,20).
What are the key properties of N-[1-(bromomethyl)-4-methylcyclohexyl]-1-benzofuran-3-carboxamide?
N-[1-(bromomethyl)-4-methylcyclohexyl]-1-benzofuran-3-carboxamide has a molecular weight of 350.26 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)-4-methylcyclohexyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 114315093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).