(4aR,8aR)-3a-(difluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]benzimidazole-1-carbaldehyde

C12H18F2N2O — CID 174579884

IUPAC(4aR,8aR)-3a-(difluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]benzimidazole-1-carbaldehyde
SMILESO=CC1CCC2(C(F)F)N[C@@H]3CCCC[C@H]3N12
InChIInChI=1S/C12H18F2N2O/c13-11(14)12-6-5-8(7-17)16(12)10-4-2-1-3-9(10)15-12/h7-11,15H,1-6H2/t8?,9-,10-,12?/m1/s1
InChIKeyDTQFLSYTDZKYMS-WDHPUFTPSA-N
MW244.28 g/mol
LogP1.53
Rot. Bonds2

About (4aR,8aR)-3a-(difluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]benzimidazole-1-carbaldehyde

(4aR,8aR)-3a-(difluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]benzimidazole-1-carbaldehyde (PubChem CID 174579884) has the molecular formula C12H18F2N2O and a molecular weight of 244.28 g/mol. Its IUPAC name is (4aR,8aR)-3a-(difluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]benzimidazole-1-carbaldehyde.

Molecular Properties

Compound Name(4aR,8aR)-3a-(difluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]benzimidazole-1-carbaldehyde
PubChem CID174579884
Molecular FormulaC12H18F2N2O
Molecular Weight244.28 g/mol
Exact Mass244.14
IUPAC Name(4aR,8aR)-3a-(difluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]benzimidazole-1-carbaldehyde
SMILESO=CC1CCC2(C(F)F)N[C@@H]3CCCC[C@H]3N12
InChIInChI=1S/C12H18F2N2O/c13-11(14)12-6-5-8(7-17)16(12)10-4-2-1-3-9(10)15-12/h7-11,15H,1-6H2/t8?,9-,10-,12?/m1/s1
InChIKeyDTQFLSYTDZKYMS-WDHPUFTPSA-N
XLogP1.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-3a-(difluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]benzimidazole-1-carbaldehyde?
The IUPAC name of (4aR,8aR)-3a-(difluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]benzimidazole-1-carbaldehyde (CID 174579884) is (4aR,8aR)-3a-(difluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]benzimidazole-1-carbaldehyde.
What is the SMILES notation for (4aR,8aR)-3a-(difluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]benzimidazole-1-carbaldehyde?
The canonical SMILES for (4aR,8aR)-3a-(difluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]benzimidazole-1-carbaldehyde is O=CC1CCC2(C(F)F)N[C@@H]3CCCC[C@H]3N12.
What is the InChIKey of (4aR,8aR)-3a-(difluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]benzimidazole-1-carbaldehyde?
The InChIKey is DTQFLSYTDZKYMS-WDHPUFTPSA-N. The full InChI is InChI=1S/C12H18F2N2O/c13-11(14)12-6-5-8(7-17)16(12)10-4-2-1-3-9(10)15-12/h7-11,15H,1-6H2/t8?,9-,10-,12?/m1/s1.
What are the key properties of (4aR,8aR)-3a-(difluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]benzimidazole-1-carbaldehyde?
(4aR,8aR)-3a-(difluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]benzimidazole-1-carbaldehyde has a molecular weight of 244.28 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-3a-(difluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]benzimidazole-1-carbaldehyde is sourced from PubChem (CID 174579884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).