4-(chloromethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazole

C13H12ClFN2O — CID 106720840

IUPAC4-(chloromethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazole
SMILESFc1ccc2c(c1)CC(Cn1cnc(CCl)c1)O2
InChIInChI=1S/C13H12ClFN2O/c14-5-11-6-17(8-16-11)7-12-4-9-3-10(15)1-2-13(9)18-12/h1-3,6,8,12H,4-5,7H2
InChIKeyQYLCOMCKCQOJAR-UHFFFAOYSA-N
MW266.70 g/mol
LogP2.76
Rot. Bonds3

About 4-(chloromethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazole

4-(chloromethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazole (PubChem CID 106720840) has the molecular formula C13H12ClFN2O and a molecular weight of 266.70 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazole
PubChem CID106720840
Molecular FormulaC13H12ClFN2O
Molecular Weight266.70 g/mol
Exact Mass266.06
IUPAC Name4-(chloromethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazole
SMILESFc1ccc2c(c1)CC(Cn1cnc(CCl)c1)O2
InChIInChI=1S/C13H12ClFN2O/c14-5-11-6-17(8-16-11)7-12-4-9-3-10(15)1-2-13(9)18-12/h1-3,6,8,12H,4-5,7H2
InChIKeyQYLCOMCKCQOJAR-UHFFFAOYSA-N
XLogP2.76
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.70
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-4-yl]-N-methylethanamine
CID 79985174
N-[[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-4-yl]methyl]propan-2-amine
CID 106719608
1-[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-4-yl]butan-2-amine
CID 106721388
1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazole
CID 66360136
1-(2-chloroethyl)-4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazine
CID 66361479
1-[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrol-3-yl]ethanol
CID 79102300
5,6-dichloro-3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrimidin-4-one
CID 114582943
4-(bromomethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole
CID 66360503
1-[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrol-3-yl]propan-2-amine
CID 66404681
1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,2,4-triazole-3-carbothioamide
CID 66360322
[(2R)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 92670115
3-chloro-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine
CID 66362056

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazole?
The IUPAC name of 4-(chloromethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazole (CID 106720840) is 4-(chloromethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazole.
What is the SMILES notation for 4-(chloromethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazole?
The canonical SMILES for 4-(chloromethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazole is Fc1ccc2c(c1)CC(Cn1cnc(CCl)c1)O2.
What is the InChIKey of 4-(chloromethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazole?
The InChIKey is QYLCOMCKCQOJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O/c14-5-11-6-17(8-16-11)7-12-4-9-3-10(15)1-2-13(9)18-12/h1-3,6,8,12H,4-5,7H2.
What are the key properties of 4-(chloromethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazole?
4-(chloromethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazole has a molecular weight of 266.70 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazole is sourced from PubChem (CID 106720840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).