tert-butyl N-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]carbamate

C14H17F2N3O2 — CID 70920856

IUPACtert-butyl N-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1nc2cc(F)c(F)cc2[nH]1
InChIInChI=1S/C14H17F2N3O2/c1-7(17-13(20)21-14(2,3)4)12-18-10-5-8(15)9(16)6-11(10)19-12/h5-7H,1-4H3,(H,17,20)(H,18,19)/t7-/m1/s1
InChIKeyXKCLIHPIPBKLML-SSDOTTSWSA-N
MW297.31 g/mol
LogP3.43
Rot. Bonds2

About tert-butyl N-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]carbamate

tert-butyl N-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]carbamate (PubChem CID 70920856) has the molecular formula C14H17F2N3O2 and a molecular weight of 297.31 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]carbamate
PubChem CID70920856
Molecular FormulaC14H17F2N3O2
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Nametert-butyl N-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1nc2cc(F)c(F)cc2[nH]1
InChIInChI=1S/C14H17F2N3O2/c1-7(17-13(20)21-14(2,3)4)12-18-10-5-8(15)9(16)6-11(10)19-12/h5-7H,1-4H3,(H,17,20)(H,18,19)/t7-/m1/s1
InChIKeyXKCLIHPIPBKLML-SSDOTTSWSA-N
XLogP3.43
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]carbamate
CID 69315401
tert-butyl N-[1-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamate
CID 70229286
tert-butyl N-[1H-benzimidazol-2-yl-(2-fluorophenyl)methyl]carbamate
CID 123981706
tert-butyl N-[(1R)-1-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)ethyl]carbamate
CID 102970025
tert-butyl N-[(1R,2R)-1-(6-bromo-1H-benzimidazol-2-yl)-2-methoxypropyl]carbamate
CID 86699027
tert-butyl N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]carbamate
CID 67048287
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
tert-butyl N-[1-(6-bromo-1H-benzimidazol-2-yl)-3,3-dimethylbutyl]carbamate
CID 178001622
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate
CID 63787990
tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(2,6-difluoro-4-methoxyphenyl)ethyl]carbamate
CID 131748708
tert-butyl N-[(1R)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamate
CID 131748686
tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]carbamate
CID 131748710

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]carbamate (CID 70920856) is tert-butyl N-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)c1nc2cc(F)c(F)cc2[nH]1.
What is the InChIKey of tert-butyl N-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]carbamate?
The InChIKey is XKCLIHPIPBKLML-SSDOTTSWSA-N. The full InChI is InChI=1S/C14H17F2N3O2/c1-7(17-13(20)21-14(2,3)4)12-18-10-5-8(15)9(16)6-11(10)19-12/h5-7H,1-4H3,(H,17,20)(H,18,19)/t7-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]carbamate?
tert-butyl N-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]carbamate has a molecular weight of 297.31 g/mol, XLogP of 3.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]carbamate is sourced from PubChem (CID 70920856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).