tert-butyl N-[2-(difluoromethyl)-7-methoxy-3H-benzimidazol-5-yl]carbamate

C14H17F2N3O3 — CID 66698048

IUPACtert-butyl N-[2-(difluoromethyl)-7-methoxy-3H-benzimidazol-5-yl]carbamate
SMILESCOc1cc(NC(=O)OC(C)(C)C)cc2[nH]c(C(F)F)nc12
InChIInChI=1S/C14H17F2N3O3/c1-14(2,3)22-13(20)17-7-5-8-10(9(6-7)21-4)19-12(18-8)11(15)16/h5-6,11H,1-4H3,(H,17,20)(H,18,19)
InChIKeyVGSQMMXEVUNOJU-UHFFFAOYSA-N
MW313.30 g/mol
LogP3.86
Rot. Bonds3

About tert-butyl N-[2-(difluoromethyl)-7-methoxy-3H-benzimidazol-5-yl]carbamate

tert-butyl N-[2-(difluoromethyl)-7-methoxy-3H-benzimidazol-5-yl]carbamate (PubChem CID 66698048) has the molecular formula C14H17F2N3O3 and a molecular weight of 313.30 g/mol. Its IUPAC name is tert-butyl N-[2-(difluoromethyl)-7-methoxy-3H-benzimidazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(difluoromethyl)-7-methoxy-3H-benzimidazol-5-yl]carbamate
PubChem CID66698048
Molecular FormulaC14H17F2N3O3
Molecular Weight313.30 g/mol
Exact Mass313.12
IUPAC Nametert-butyl N-[2-(difluoromethyl)-7-methoxy-3H-benzimidazol-5-yl]carbamate
SMILESCOc1cc(NC(=O)OC(C)(C)C)cc2[nH]c(C(F)F)nc12
InChIInChI=1S/C14H17F2N3O3/c1-14(2,3)22-13(20)17-7-5-8-10(9(6-7)21-4)19-12(18-8)11(15)16/h5-6,11H,1-4H3,(H,17,20)(H,18,19)
InChIKeyVGSQMMXEVUNOJU-UHFFFAOYSA-N
XLogP3.86
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[2-(difluoromethyl)-7-methoxy-3H-benzimidazol-5-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(difluoromethyl)-7-methoxy-3H-benzimidazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(difluoromethyl)-7-methoxy-3H-benzimidazol-5-yl]carbamate (CID 66698048) is tert-butyl N-[2-(difluoromethyl)-7-methoxy-3H-benzimidazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(difluoromethyl)-7-methoxy-3H-benzimidazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(difluoromethyl)-7-methoxy-3H-benzimidazol-5-yl]carbamate is COc1cc(NC(=O)OC(C)(C)C)cc2[nH]c(C(F)F)nc12.
What is the InChIKey of tert-butyl N-[2-(difluoromethyl)-7-methoxy-3H-benzimidazol-5-yl]carbamate?
The InChIKey is VGSQMMXEVUNOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O3/c1-14(2,3)22-13(20)17-7-5-8-10(9(6-7)21-4)19-12(18-8)11(15)16/h5-6,11H,1-4H3,(H,17,20)(H,18,19).
What are the key properties of tert-butyl N-[2-(difluoromethyl)-7-methoxy-3H-benzimidazol-5-yl]carbamate?
tert-butyl N-[2-(difluoromethyl)-7-methoxy-3H-benzimidazol-5-yl]carbamate has a molecular weight of 313.30 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(difluoromethyl)-7-methoxy-3H-benzimidazol-5-yl]carbamate is sourced from PubChem (CID 66698048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).