4-fluoro-7-(2-fluoroethyl)-6-propan-2-yl-3a,7a-dihydro-1H-benzimidazole

C12H15F2N2- — CID 91281240

IUPAC4-fluoro-7-(2-fluoroethyl)-6-propan-2-yl-3a,7a-dihydro-1H-benzimidazole
SMILES[CH2-]C(C)C1=C(CCF)C2NC=NC2C(F)=C1
InChIInChI=1S/C12H15F2N2/c1-7(2)9-5-10(14)12-11(15-6-16-12)8(9)3-4-13/h5-7,11-12H,1,3-4H2,2H3,(H,15,16)/q-1
InChIKeyCANYFJMPMIDPEX-UHFFFAOYSA-N
MW225.26 g/mol
LogP2.35
Rot. Bonds3

About 4-fluoro-7-(2-fluoroethyl)-6-propan-2-yl-3a,7a-dihydro-1H-benzimidazole

4-fluoro-7-(2-fluoroethyl)-6-propan-2-yl-3a,7a-dihydro-1H-benzimidazole (PubChem CID 91281240) has the molecular formula C12H15F2N2- and a molecular weight of 225.26 g/mol. Its IUPAC name is 4-fluoro-7-(2-fluoroethyl)-6-propan-2-yl-3a,7a-dihydro-1H-benzimidazole.

Molecular Properties

Compound Name4-fluoro-7-(2-fluoroethyl)-6-propan-2-yl-3a,7a-dihydro-1H-benzimidazole
PubChem CID91281240
Molecular FormulaC12H15F2N2-
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name4-fluoro-7-(2-fluoroethyl)-6-propan-2-yl-3a,7a-dihydro-1H-benzimidazole
SMILES[CH2-]C(C)C1=C(CCF)C2NC=NC2C(F)=C1
InChIInChI=1S/C12H15F2N2/c1-7(2)9-5-10(14)12-11(15-6-16-12)8(9)3-4-13/h5-7,11-12H,1,3-4H2,2H3,(H,15,16)/q-1
InChIKeyCANYFJMPMIDPEX-UHFFFAOYSA-N
XLogP2.35
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

6-methyl-5-(trifluoromethyl)-3a,7a-dihydro-1H-benzimidazole
CID 146992511
5-fluoro-6-methyl-3a,7a-dihydro-1H-benzimidazole
CID 149309374
6-fluoro-5-methyl-3a,6,7,7a-tetrahydro-1H-benzimidazole
CID 163582524
4-fluoro-7-(2-fluoroethyl)-6-propan-2-yl-3a,7a-dihydro-1H-benzimidazole
CID 91281241
6-propan-2-yl-3a,7a-dihydro-1H-benzimidazole
CID 89319387
4-ethyl-3a,7a-dihydro-1H-benzimidazole
CID 91578376
5-methyl-3a,4-dihydro-1H-benzimidazole
CID 138535071
4,5-ditert-butyl-3a,7a-dihydro-1H-benzimidazole
CID 155649365
4-propan-2-yl-3a,7a-dihydro-1H-benzimidazole
CID 156414330
3-(3a,7a-dihydro-3H-benzimidazol-5-yl)propan-1-amine
CID 170631484
5,6,7a-Trimethyl-1,3a-dihydrobenzimidazole
CID 145648844

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-7-(2-fluoroethyl)-6-propan-2-yl-3a,7a-dihydro-1H-benzimidazole?
The IUPAC name of 4-fluoro-7-(2-fluoroethyl)-6-propan-2-yl-3a,7a-dihydro-1H-benzimidazole (CID 91281240) is 4-fluoro-7-(2-fluoroethyl)-6-propan-2-yl-3a,7a-dihydro-1H-benzimidazole.
What is the SMILES notation for 4-fluoro-7-(2-fluoroethyl)-6-propan-2-yl-3a,7a-dihydro-1H-benzimidazole?
The canonical SMILES for 4-fluoro-7-(2-fluoroethyl)-6-propan-2-yl-3a,7a-dihydro-1H-benzimidazole is [CH2-]C(C)C1=C(CCF)C2NC=NC2C(F)=C1.
What is the InChIKey of 4-fluoro-7-(2-fluoroethyl)-6-propan-2-yl-3a,7a-dihydro-1H-benzimidazole?
The InChIKey is CANYFJMPMIDPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N2/c1-7(2)9-5-10(14)12-11(15-6-16-12)8(9)3-4-13/h5-7,11-12H,1,3-4H2,2H3,(H,15,16)/q-1.
What are the key properties of 4-fluoro-7-(2-fluoroethyl)-6-propan-2-yl-3a,7a-dihydro-1H-benzimidazole?
4-fluoro-7-(2-fluoroethyl)-6-propan-2-yl-3a,7a-dihydro-1H-benzimidazole has a molecular weight of 225.26 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-7-(2-fluoroethyl)-6-propan-2-yl-3a,7a-dihydro-1H-benzimidazole is sourced from PubChem (CID 91281240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).