(3aS)-3-tert-butyl-6-fluoro-3a,4-dihydrobenzimidazole

C11H15FN2 — CID 134239299

IUPAC(3aS)-3-tert-butyl-6-fluoro-3a,4-dihydrobenzimidazole
SMILESCC(C)(C)N1C=NC2=CC(F)=CC[C@@H]21
InChIInChI=1S/C11H15FN2/c1-11(2,3)14-7-13-9-6-8(12)4-5-10(9)14/h4,6-7,10H,5H2,1-3H3/t10-/m0/s1
InChIKeyUHLJIHAHYPJGML-JTQLQIEISA-N
MW194.25 g/mol
LogP2.64
Rot. Bonds

About (3aS)-3-tert-butyl-6-fluoro-3a,4-dihydrobenzimidazole

(3aS)-3-tert-butyl-6-fluoro-3a,4-dihydrobenzimidazole (PubChem CID 134239299) has the molecular formula C11H15FN2 and a molecular weight of 194.25 g/mol. Its IUPAC name is (3aS)-3-tert-butyl-6-fluoro-3a,4-dihydrobenzimidazole.

Molecular Properties

Compound Name(3aS)-3-tert-butyl-6-fluoro-3a,4-dihydrobenzimidazole
PubChem CID134239299
Molecular FormulaC11H15FN2
Molecular Weight194.25 g/mol
Exact Mass194.12
IUPAC Name(3aS)-3-tert-butyl-6-fluoro-3a,4-dihydrobenzimidazole
SMILESCC(C)(C)N1C=NC2=CC(F)=CC[C@@H]21
InChIInChI=1S/C11H15FN2/c1-11(2,3)14-7-13-9-6-8(12)4-5-10(9)14/h4,6-7,10H,5H2,1-3H3/t10-/m0/s1
InChIKeyUHLJIHAHYPJGML-JTQLQIEISA-N
XLogP2.64
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS)-3-tert-butyl-6-fluoro-3a,4-dihydrobenzimidazole?
The IUPAC name of (3aS)-3-tert-butyl-6-fluoro-3a,4-dihydrobenzimidazole (CID 134239299) is (3aS)-3-tert-butyl-6-fluoro-3a,4-dihydrobenzimidazole.
What is the SMILES notation for (3aS)-3-tert-butyl-6-fluoro-3a,4-dihydrobenzimidazole?
The canonical SMILES for (3aS)-3-tert-butyl-6-fluoro-3a,4-dihydrobenzimidazole is CC(C)(C)N1C=NC2=CC(F)=CC[C@@H]21.
What is the InChIKey of (3aS)-3-tert-butyl-6-fluoro-3a,4-dihydrobenzimidazole?
The InChIKey is UHLJIHAHYPJGML-JTQLQIEISA-N. The full InChI is InChI=1S/C11H15FN2/c1-11(2,3)14-7-13-9-6-8(12)4-5-10(9)14/h4,6-7,10H,5H2,1-3H3/t10-/m0/s1.
What are the key properties of (3aS)-3-tert-butyl-6-fluoro-3a,4-dihydrobenzimidazole?
(3aS)-3-tert-butyl-6-fluoro-3a,4-dihydrobenzimidazole has a molecular weight of 194.25 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-3-tert-butyl-6-fluoro-3a,4-dihydrobenzimidazole is sourced from PubChem (CID 134239299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).