(3aR)-3,3a-dimethyl-5-(trifluoromethyl)-4H-benzimidazole

C10H11F3N2 — CID 146593813

IUPAC(3aR)-3,3a-dimethyl-5-(trifluoromethyl)-4H-benzimidazole
SMILESCN1C=NC2=CC=C(C(F)(F)F)C[C@]21C
InChIInChI=1S/C10H11F3N2/c1-9-5-7(10(11,12)13)3-4-8(9)14-6-15(9)2/h3-4,6H,5H2,1-2H3/t9-/m1/s1
InChIKeyJFSPZVVANWPBFW-SECBINFHSA-N
MW216.21 g/mol
LogP2.50
Rot. Bonds

About (3aR)-3,3a-dimethyl-5-(trifluoromethyl)-4H-benzimidazole

(3aR)-3,3a-dimethyl-5-(trifluoromethyl)-4H-benzimidazole (PubChem CID 146593813) has the molecular formula C10H11F3N2 and a molecular weight of 216.21 g/mol. Its IUPAC name is (3aR)-3,3a-dimethyl-5-(trifluoromethyl)-4H-benzimidazole.

Molecular Properties

Compound Name(3aR)-3,3a-dimethyl-5-(trifluoromethyl)-4H-benzimidazole
PubChem CID146593813
Molecular FormulaC10H11F3N2
Molecular Weight216.21 g/mol
Exact Mass216.09
IUPAC Name(3aR)-3,3a-dimethyl-5-(trifluoromethyl)-4H-benzimidazole
SMILESCN1C=NC2=CC=C(C(F)(F)F)C[C@]21C
InChIInChI=1S/C10H11F3N2/c1-9-5-7(10(11,12)13)3-4-8(9)14-6-15(9)2/h3-4,6H,5H2,1-2H3/t9-/m1/s1
InChIKeyJFSPZVVANWPBFW-SECBINFHSA-N
XLogP2.50
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR)-3,3a-dimethyl-5-(trifluoromethyl)-4H-benzimidazole?
The IUPAC name of (3aR)-3,3a-dimethyl-5-(trifluoromethyl)-4H-benzimidazole (CID 146593813) is (3aR)-3,3a-dimethyl-5-(trifluoromethyl)-4H-benzimidazole.
What is the SMILES notation for (3aR)-3,3a-dimethyl-5-(trifluoromethyl)-4H-benzimidazole?
The canonical SMILES for (3aR)-3,3a-dimethyl-5-(trifluoromethyl)-4H-benzimidazole is CN1C=NC2=CC=C(C(F)(F)F)C[C@]21C.
What is the InChIKey of (3aR)-3,3a-dimethyl-5-(trifluoromethyl)-4H-benzimidazole?
The InChIKey is JFSPZVVANWPBFW-SECBINFHSA-N. The full InChI is InChI=1S/C10H11F3N2/c1-9-5-7(10(11,12)13)3-4-8(9)14-6-15(9)2/h3-4,6H,5H2,1-2H3/t9-/m1/s1.
What are the key properties of (3aR)-3,3a-dimethyl-5-(trifluoromethyl)-4H-benzimidazole?
(3aR)-3,3a-dimethyl-5-(trifluoromethyl)-4H-benzimidazole has a molecular weight of 216.21 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-3,3a-dimethyl-5-(trifluoromethyl)-4H-benzimidazole is sourced from PubChem (CID 146593813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).