1-methyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole

C9H9F3N2 — CID 146593817

IUPAC1-methyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole
SMILESCN1C=NC2CC(C(F)(F)F)=CC=C21
InChIInChI=1S/C9H9F3N2/c1-14-5-13-7-4-6(9(10,11)12)2-3-8(7)14/h2-3,5,7H,4H2,1H3
InChIKeyMJFTWYZXOJKAEH-UHFFFAOYSA-N
MW202.18 g/mol
LogP2.11
Rot. Bonds

About 1-methyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole

1-methyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole (PubChem CID 146593817) has the molecular formula C9H9F3N2 and a molecular weight of 202.18 g/mol. Its IUPAC name is 1-methyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole.

Molecular Properties

Compound Name1-methyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole
PubChem CID146593817
Molecular FormulaC9H9F3N2
Molecular Weight202.18 g/mol
Exact Mass202.07
IUPAC Name1-methyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole
SMILESCN1C=NC2CC(C(F)(F)F)=CC=C21
InChIInChI=1S/C9H9F3N2/c1-14-5-13-7-4-6(9(10,11)12)2-3-8(7)14/h2-3,5,7H,4H2,1H3
InChIKeyMJFTWYZXOJKAEH-UHFFFAOYSA-N
XLogP2.11
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.18
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole?
The IUPAC name of 1-methyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole (CID 146593817) is 1-methyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole.
What is the SMILES notation for 1-methyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole?
The canonical SMILES for 1-methyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole is CN1C=NC2CC(C(F)(F)F)=CC=C21.
What is the InChIKey of 1-methyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole?
The InChIKey is MJFTWYZXOJKAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2/c1-14-5-13-7-4-6(9(10,11)12)2-3-8(7)14/h2-3,5,7H,4H2,1H3.
What are the key properties of 1-methyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole?
1-methyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole has a molecular weight of 202.18 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole is sourced from PubChem (CID 146593817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).