3-[[2-(2-chloroethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]methyl]-1,2-oxazole

C14H13ClFN3O2 — CID 81177225

IUPAC3-[[2-(2-chloroethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]methyl]-1,2-oxazole
SMILESCOc1cc2c(cc1F)nc(CCCl)n2Cc1ccon1
InChIInChI=1S/C14H13ClFN3O2/c1-20-13-7-12-11(6-10(13)16)17-14(2-4-15)19(12)8-9-3-5-21-18-9/h3,5-7H,2,4,8H2,1H3
InChIKeyNBDKUXHBEQNILX-UHFFFAOYSA-N
MW309.73 g/mol
LogP3.00
Rot. Bonds5

About 3-[[2-(2-chloroethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]methyl]-1,2-oxazole

3-[[2-(2-chloroethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]methyl]-1,2-oxazole (PubChem CID 81177225) has the molecular formula C14H13ClFN3O2 and a molecular weight of 309.73 g/mol. Its IUPAC name is 3-[[2-(2-chloroethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3-[[2-(2-chloroethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]methyl]-1,2-oxazole
PubChem CID81177225
Molecular FormulaC14H13ClFN3O2
Molecular Weight309.73 g/mol
Exact Mass309.07
IUPAC Name3-[[2-(2-chloroethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]methyl]-1,2-oxazole
SMILESCOc1cc2c(cc1F)nc(CCCl)n2Cc1ccon1
InChIInChI=1S/C14H13ClFN3O2/c1-20-13-7-12-11(6-10(13)16)17-14(2-4-15)19(12)8-9-3-5-21-18-9/h3,5-7H,2,4,8H2,1H3
InChIKeyNBDKUXHBEQNILX-UHFFFAOYSA-N
XLogP3.00
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.73
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2-oxazole
CID 81177780
2-(2-chloroethyl)-5-fluoro-6-methoxy-1-(thiophen-3-ylmethyl)benzimidazole
CID 63599156
3-[[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]methyl]-1,2-oxazole
CID 81176870
methyl 2-[2-(2-chloroethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]acetate
CID 63597727
3-[[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2-oxazole
CID 81176745
2-(chloromethyl)-5-fluoro-6-methoxy-1-[(5-methylfuran-2-yl)methyl]benzimidazole
CID 63599148
3-[[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 106407005
3-[[2-(chloromethyl)-5-iodobenzimidazol-1-yl]methyl]-1,2-oxazole
CID 81177416
5-fluoro-6-methyl-1-(1,2-oxazol-3-ylmethyl)benzimidazol-2-amine
CID 103593049
2-(chloromethyl)-5-fluoro-6-methoxy-1-(2-thiophen-2-ylethyl)benzimidazole
CID 63598420
2-(chloromethyl)-5-fluoro-6-methoxy-1-(3-methylsulfanylpropyl)benzimidazole
CID 63959546
5-[[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-1,2-oxazole
CID 106420528

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-chloroethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]methyl]-1,2-oxazole?
The IUPAC name of 3-[[2-(2-chloroethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]methyl]-1,2-oxazole (CID 81177225) is 3-[[2-(2-chloroethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 3-[[2-(2-chloroethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]methyl]-1,2-oxazole?
The canonical SMILES for 3-[[2-(2-chloroethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]methyl]-1,2-oxazole is COc1cc2c(cc1F)nc(CCCl)n2Cc1ccon1.
What is the InChIKey of 3-[[2-(2-chloroethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]methyl]-1,2-oxazole?
The InChIKey is NBDKUXHBEQNILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3O2/c1-20-13-7-12-11(6-10(13)16)17-14(2-4-15)19(12)8-9-3-5-21-18-9/h3,5-7H,2,4,8H2,1H3.
What are the key properties of 3-[[2-(2-chloroethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]methyl]-1,2-oxazole?
3-[[2-(2-chloroethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]methyl]-1,2-oxazole has a molecular weight of 309.73 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-chloroethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 81177225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).