tert-butyl N-[[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]carbamate

C20H20F3N3O2 — CID 59487175

IUPACtert-butyl N-[[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)c1
InChIInChI=1S/C20H20F3N3O2/c1-19(2,3)28-18(27)24-11-12-5-4-6-13(9-12)17-25-15-8-7-14(20(21,22)23)10-16(15)26-17/h4-10H,11H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyQPNRFEAZUVOMCG-UHFFFAOYSA-N
MW391.39 g/mol
LogP5.27
Rot. Bonds3

About tert-butyl N-[[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]carbamate

tert-butyl N-[[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]carbamate (PubChem CID 59487175) has the molecular formula C20H20F3N3O2 and a molecular weight of 391.39 g/mol. Its IUPAC name is tert-butyl N-[[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]carbamate
PubChem CID59487175
Molecular FormulaC20H20F3N3O2
Molecular Weight391.39 g/mol
Exact Mass391.15
IUPAC Nametert-butyl N-[[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)c1
InChIInChI=1S/C20H20F3N3O2/c1-19(2,3)28-18(27)24-11-12-5-4-6-13(9-12)17-25-15-8-7-14(20(21,22)23)10-16(15)26-17/h4-10H,11H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyQPNRFEAZUVOMCG-UHFFFAOYSA-N
XLogP5.27
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.39
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[[[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
CID 44524946
1-phenyl-N-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]methanamine
CID 44524496
N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid
CID 44525154
1-(4-methylsulfonylphenyl)-N-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid
CID 44524852
tert-butyl N-[(2-ethyl-3H-benzimidazol-5-yl)methyl]carbamate
CID 142258214
2-(3-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 14957639
2,2,2-trifluoroacetic acid;1-[3-[[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]propyl]pyrrolidin-2-one
CID 44524595
tert-butyl N-[[3-(3-hydroxyphenyl)phenyl]methyl]carbamate
CID 58911434
tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
CID 110282100
tert-butyl N-[[3-(3-carbamoylphenyl)phenyl]methyl]carbamate
CID 141438103
1-phenyl-N-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]methanamine
CID 44524498
N-(2-hydroxyethyl)-4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide
CID 71731266

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]carbamate (CID 59487175) is tert-butyl N-[[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)c1.
What is the InChIKey of tert-butyl N-[[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]carbamate?
The InChIKey is QPNRFEAZUVOMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2/c1-19(2,3)28-18(27)24-11-12-5-4-6-13(9-12)17-25-15-8-7-14(20(21,22)23)10-16(15)26-17/h4-10H,11H2,1-3H3,(H,24,27)(H,25,26).
What are the key properties of tert-butyl N-[[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]carbamate has a molecular weight of 391.39 g/mol, XLogP of 5.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 59487175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).