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

C12H16F2N2 — CID 91281241

IUPAC4-fluoro-7-(2-fluoroethyl)-6-propan-2-yl-3a,7a-dihydro-1H-benzimidazole
SMILESCC(C)C1=C(CCF)C2NC=NC2C(F)=C1
InChIInChI=1S/C12H16F2N2/c1-7(2)9-5-10(14)12-11(15-6-16-12)8(9)3-4-13/h5-7,11-12H,3-4H2,1-2H3,(H,15,16)
InChIKeyYNZBZALNFKOAQJ-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.53
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 91281241) has the molecular formula C12H16F2N2 and a molecular weight of 226.27 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 CID91281241
Molecular FormulaC12H16F2N2
Molecular Weight226.27 g/mol
Exact Mass226.13
IUPAC Name4-fluoro-7-(2-fluoroethyl)-6-propan-2-yl-3a,7a-dihydro-1H-benzimidazole
SMILESCC(C)C1=C(CCF)C2NC=NC2C(F)=C1
InChIInChI=1S/C12H16F2N2/c1-7(2)9-5-10(14)12-11(15-6-16-12)8(9)3-4-13/h5-7,11-12H,3-4H2,1-2H3,(H,15,16)
InChIKeyYNZBZALNFKOAQJ-UHFFFAOYSA-N
XLogP2.53
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-7-(2-fluoroethyl)-6-propan-2-yl-3a,7a-dihydro-1H-benzimidazole
CID 91281240
(7E,9Z)-7-fluoro-11-methylidene-5-piperidin-4-yl-1,5,6,11a-tetrahydroimidazo[1,5-a]azonine
CID 134291882
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
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-tert-butyl-5-(3-methylbutan-2-yl)-3a,7a-dihydro-1H-benzimidazole
CID 155403907
4,5-ditert-butyl-3a,7a-dihydro-1H-benzimidazole
CID 155649365
5,6-ditert-butyl-3a,7a-dihydro-1H-benzimidazole
CID 155649384
4-propan-2-yl-3a,7a-dihydro-1H-benzimidazole
CID 156414330

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 91281241) 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 CC(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 YNZBZALNFKOAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2/c1-7(2)9-5-10(14)12-11(15-6-16-12)8(9)3-4-13/h5-7,11-12H,3-4H2,1-2H3,(H,15,16).
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 226.27 g/mol, XLogP of 2.53, 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 91281241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).