ethyl N-[6-(2,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]carbamate

C16H12F3N3O2 — CID 21366079

IUPACethyl N-[6-(2,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2ccc(-c3cc(F)c(F)cc3F)cc2[nH]1
InChIInChI=1S/C16H12F3N3O2/c1-2-24-16(23)22-15-20-13-4-3-8(5-14(13)21-15)9-6-11(18)12(19)7-10(9)17/h3-7H,2H2,1H3,(H2,20,21,22,23)
InChIKeyCPHYUPGUDVJUSY-UHFFFAOYSA-N
MW335.29 g/mol
LogP4.22
Rot. Bonds3

About ethyl N-[6-(2,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]carbamate

ethyl N-[6-(2,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]carbamate (PubChem CID 21366079) has the molecular formula C16H12F3N3O2 and a molecular weight of 335.29 g/mol. Its IUPAC name is ethyl N-[6-(2,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-(2,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]carbamate
PubChem CID21366079
Molecular FormulaC16H12F3N3O2
Molecular Weight335.29 g/mol
Exact Mass335.09
IUPAC Nameethyl N-[6-(2,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2ccc(-c3cc(F)c(F)cc3F)cc2[nH]1
InChIInChI=1S/C16H12F3N3O2/c1-2-24-16(23)22-15-20-13-4-3-8(5-14(13)21-15)9-6-11(18)12(19)7-10(9)17/h3-7H,2H2,1H3,(H2,20,21,22,23)
InChIKeyCPHYUPGUDVJUSY-UHFFFAOYSA-N
XLogP4.22
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-(2,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of ethyl N-[6-(2,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]carbamate (CID 21366079) is ethyl N-[6-(2,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[6-(2,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[6-(2,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]carbamate is CCOC(=O)Nc1nc2ccc(-c3cc(F)c(F)cc3F)cc2[nH]1.
What is the InChIKey of ethyl N-[6-(2,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]carbamate?
The InChIKey is CPHYUPGUDVJUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2/c1-2-24-16(23)22-15-20-13-4-3-8(5-14(13)21-15)9-6-11(18)12(19)7-10(9)17/h3-7H,2H2,1H3,(H2,20,21,22,23).
What are the key properties of ethyl N-[6-(2,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]carbamate?
ethyl N-[6-(2,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]carbamate has a molecular weight of 335.29 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-(2,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 21366079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).