2-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl carbamate

C13H15ClFN3O2 — CID 103593935

IUPAC2-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl carbamate
SMILESCc1cc2c(cc1F)nc(C(C)Cl)n2CCOC(N)=O
InChIInChI=1S/C13H15ClFN3O2/c1-7-5-11-10(6-9(7)15)17-12(8(2)14)18(11)3-4-20-13(16)19/h5-6,8H,3-4H2,1-2H3,(H2,16,19)
InChIKeyLEWNGLZUUBAXCS-UHFFFAOYSA-N
MW299.73 g/mol
LogP2.88
Rot. Bonds4

About 2-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl carbamate

2-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl carbamate (PubChem CID 103593935) has the molecular formula C13H15ClFN3O2 and a molecular weight of 299.73 g/mol. Its IUPAC name is 2-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl carbamate.

Molecular Properties

Compound Name2-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl carbamate
PubChem CID103593935
Molecular FormulaC13H15ClFN3O2
Molecular Weight299.73 g/mol
Exact Mass299.08
IUPAC Name2-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl carbamate
SMILESCc1cc2c(cc1F)nc(C(C)Cl)n2CCOC(N)=O
InChIInChI=1S/C13H15ClFN3O2/c1-7-5-11-10(6-9(7)15)17-12(8(2)14)18(11)3-4-20-13(16)19/h5-6,8H,3-4H2,1-2H3,(H2,16,19)
InChIKeyLEWNGLZUUBAXCS-UHFFFAOYSA-N
XLogP2.88
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.73
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl carbamate?
The IUPAC name of 2-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl carbamate (CID 103593935) is 2-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl carbamate.
What is the SMILES notation for 2-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl carbamate?
The canonical SMILES for 2-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl carbamate is Cc1cc2c(cc1F)nc(C(C)Cl)n2CCOC(N)=O.
What is the InChIKey of 2-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl carbamate?
The InChIKey is LEWNGLZUUBAXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3O2/c1-7-5-11-10(6-9(7)15)17-12(8(2)14)18(11)3-4-20-13(16)19/h5-6,8H,3-4H2,1-2H3,(H2,16,19).
What are the key properties of 2-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl carbamate?
2-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl carbamate has a molecular weight of 299.73 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl carbamate is sourced from PubChem (CID 103593935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).