[6-[2-chloro-2-(4-fluorophenyl)ethyl]-1H-benzimidazol-2-yl] carbamate

C16H13ClFN3O2 — CID 67736285

IUPAC[6-[2-chloro-2-(4-fluorophenyl)ethyl]-1H-benzimidazol-2-yl] carbamate
SMILESNC(=O)Oc1nc2ccc(CC(Cl)c3ccc(F)cc3)cc2[nH]1
InChIInChI=1S/C16H13ClFN3O2/c17-12(10-2-4-11(18)5-3-10)7-9-1-6-13-14(8-9)21-16(20-13)23-15(19)22/h1-6,8,12H,7H2,(H2,19,22)(H,20,21)
InChIKeyUDFGXZMYYHPKPQ-UHFFFAOYSA-N
MW333.75 g/mol
LogP3.68
Rot. Bonds4

About [6-[2-chloro-2-(4-fluorophenyl)ethyl]-1H-benzimidazol-2-yl] carbamate

[6-[2-chloro-2-(4-fluorophenyl)ethyl]-1H-benzimidazol-2-yl] carbamate (PubChem CID 67736285) has the molecular formula C16H13ClFN3O2 and a molecular weight of 333.75 g/mol. Its IUPAC name is [6-[2-chloro-2-(4-fluorophenyl)ethyl]-1H-benzimidazol-2-yl] carbamate.

Molecular Properties

Compound Name[6-[2-chloro-2-(4-fluorophenyl)ethyl]-1H-benzimidazol-2-yl] carbamate
PubChem CID67736285
Molecular FormulaC16H13ClFN3O2
Molecular Weight333.75 g/mol
Exact Mass333.07
IUPAC Name[6-[2-chloro-2-(4-fluorophenyl)ethyl]-1H-benzimidazol-2-yl] carbamate
SMILESNC(=O)Oc1nc2ccc(CC(Cl)c3ccc(F)cc3)cc2[nH]1
InChIInChI=1S/C16H13ClFN3O2/c17-12(10-2-4-11(18)5-3-10)7-9-1-6-13-14(8-9)21-16(20-13)23-15(19)22/h1-6,8,12H,7H2,(H2,19,22)(H,20,21)
InChIKeyUDFGXZMYYHPKPQ-UHFFFAOYSA-N
XLogP3.68
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.75
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [6-[2-chloro-2-(4-fluorophenyl)ethyl]-1H-benzimidazol-2-yl] carbamate?
The IUPAC name of [6-[2-chloro-2-(4-fluorophenyl)ethyl]-1H-benzimidazol-2-yl] carbamate (CID 67736285) is [6-[2-chloro-2-(4-fluorophenyl)ethyl]-1H-benzimidazol-2-yl] carbamate.
What is the SMILES notation for [6-[2-chloro-2-(4-fluorophenyl)ethyl]-1H-benzimidazol-2-yl] carbamate?
The canonical SMILES for [6-[2-chloro-2-(4-fluorophenyl)ethyl]-1H-benzimidazol-2-yl] carbamate is NC(=O)Oc1nc2ccc(CC(Cl)c3ccc(F)cc3)cc2[nH]1.
What is the InChIKey of [6-[2-chloro-2-(4-fluorophenyl)ethyl]-1H-benzimidazol-2-yl] carbamate?
The InChIKey is UDFGXZMYYHPKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O2/c17-12(10-2-4-11(18)5-3-10)7-9-1-6-13-14(8-9)21-16(20-13)23-15(19)22/h1-6,8,12H,7H2,(H2,19,22)(H,20,21).
What are the key properties of [6-[2-chloro-2-(4-fluorophenyl)ethyl]-1H-benzimidazol-2-yl] carbamate?
[6-[2-chloro-2-(4-fluorophenyl)ethyl]-1H-benzimidazol-2-yl] carbamate has a molecular weight of 333.75 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-chloro-2-(4-fluorophenyl)ethyl]-1H-benzimidazol-2-yl] carbamate is sourced from PubChem (CID 67736285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).