ethyl N-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]carbamate

C11H8ClF4N3O2 — CID 11404607

IUPACethyl N-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]carbamate
SMILESCCOC(=O)Nc1c(F)cc(Cl)c2nc(C(F)(F)F)[nH]c12
InChIInChI=1S/C11H8ClF4N3O2/c1-2-21-10(20)19-7-5(13)3-4(12)6-8(7)18-9(17-6)11(14,15)16/h3H,2H2,1H3,(H,17,18)(H,19,20)
InChIKeyLYTDSGASFSLTAM-UHFFFAOYSA-N
MW325.65 g/mol
LogP3.94
Rot. Bonds2

About ethyl N-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]carbamate

ethyl N-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]carbamate (PubChem CID 11404607) has the molecular formula C11H8ClF4N3O2 and a molecular weight of 325.65 g/mol. Its IUPAC name is ethyl N-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]carbamate
PubChem CID11404607
Molecular FormulaC11H8ClF4N3O2
Molecular Weight325.65 g/mol
Exact Mass325.02
IUPAC Nameethyl N-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]carbamate
SMILESCCOC(=O)Nc1c(F)cc(Cl)c2nc(C(F)(F)F)[nH]c12
InChIInChI=1S/C11H8ClF4N3O2/c1-2-21-10(20)19-7-5(13)3-4(12)6-8(7)18-9(17-6)11(14,15)16/h3H,2H2,1H3,(H,17,18)(H,19,20)
InChIKeyLYTDSGASFSLTAM-UHFFFAOYSA-N
XLogP3.94
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.65
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(6-chloro-2-methyl-1H-benzimidazol-4-yl)acetamide
CID 368225
methyl 6-chloro-5-fluoro-1H-benzimidazol-2-ylcarbamate
CID 4915479
3-[7-Chloro-5-fluoro-2-(trifluoromethyl)-1H-benzimidazol-4-yl]-1-methyl-6-(trifluoromethyl)-2,4(1H,3H)-pyrimidinedione
CID 11327894
4-chloro-7,8-dihydroxy-2-trifluoromethyl-1H-imidazo(4,5-f)quinoxaline
CID 15087433
3-(7-chloro-2-ethyl-5-fluoro-3H-benzimidazol-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 18315066
3-(2-tert-butyl-7-chloro-5-fluoro-3H-benzimidazol-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 18315087
7-Chloro-5-fluoro-4-isocyanato-1-methyl-2-(trifluoromethyl)benzimidazole
CID 53898081
ethyl N-(6-fluoro-2-methyl-1H-benzimidazol-5-yl)carbamate
CID 53916005
7-Chloro-5-fluoro-1-methyl-2-(trifluoromethyl)benzimidazol-4-amine
CID 54065745
3-[7-chloro-5-fluoro-1-methyl-2-(trifluoromethyl)benzimidazol-4-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 54451145
Butyl 4-chloro-7-(ethoxycarbonylamino)-6-fluoro-2-(trifluoromethyl)benzimidazole-1-carboxylate
CID 70128215
7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-amine
CID 70128875

Frequently Asked Questions

What is the IUPAC name of ethyl N-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]carbamate?
The IUPAC name of ethyl N-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]carbamate (CID 11404607) is ethyl N-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]carbamate.
What is the SMILES notation for ethyl N-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]carbamate?
The canonical SMILES for ethyl N-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]carbamate is CCOC(=O)Nc1c(F)cc(Cl)c2nc(C(F)(F)F)[nH]c12.
What is the InChIKey of ethyl N-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]carbamate?
The InChIKey is LYTDSGASFSLTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF4N3O2/c1-2-21-10(20)19-7-5(13)3-4(12)6-8(7)18-9(17-6)11(14,15)16/h3H,2H2,1H3,(H,17,18)(H,19,20).
What are the key properties of ethyl N-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]carbamate?
ethyl N-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]carbamate has a molecular weight of 325.65 g/mol, XLogP of 3.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[7-chloro-5-fluoro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]carbamate is sourced from PubChem (CID 11404607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).