(3S,3aR,6R,6aR)-3-[2-(3-chloro-2-fluorophenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol

C15H14ClFN2O3 — CID 165420499

IUPAC(3S,3aR,6R,6aR)-3-[2-(3-chloro-2-fluorophenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
SMILESO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1ccnc1-c1cccc(Cl)c1F
InChIInChI=1S/C15H14ClFN2O3/c16-9-3-1-2-8(12(9)17)15-18-4-5-19(15)10-6-21-14-11(20)7-22-13(10)14/h1-5,10-11,13-14,20H,6-7H2/t10-,11+,13+,14+/m0/s1
InChIKeyCAVNJALTXQXLBU-OIMNJJJWSA-N
MW324.74 g/mol
LogP2.04
Rot. Bonds2

About (3S,3aR,6R,6aR)-3-[2-(3-chloro-2-fluorophenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol

(3S,3aR,6R,6aR)-3-[2-(3-chloro-2-fluorophenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol (PubChem CID 165420499) has the molecular formula C15H14ClFN2O3 and a molecular weight of 324.74 g/mol. Its IUPAC name is (3S,3aR,6R,6aR)-3-[2-(3-chloro-2-fluorophenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol.

Molecular Properties

Compound Name(3S,3aR,6R,6aR)-3-[2-(3-chloro-2-fluorophenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
PubChem CID165420499
Molecular FormulaC15H14ClFN2O3
Molecular Weight324.74 g/mol
Exact Mass324.07
IUPAC Name(3S,3aR,6R,6aR)-3-[2-(3-chloro-2-fluorophenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
SMILESO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1ccnc1-c1cccc(Cl)c1F
InChIInChI=1S/C15H14ClFN2O3/c16-9-3-1-2-8(12(9)17)15-18-4-5-19(15)10-6-21-14-11(20)7-22-13(10)14/h1-5,10-11,13-14,20H,6-7H2/t10-,11+,13+,14+/m0/s1
InChIKeyCAVNJALTXQXLBU-OIMNJJJWSA-N
XLogP2.04
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.74
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,3aR,6R,6aR)-3-[2-(3-chloro-2-fluorophenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6R,6aR)-3-[2-(3-chloro-2-fluorophenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The IUPAC name of (3S,3aR,6R,6aR)-3-[2-(3-chloro-2-fluorophenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol (CID 165420499) is (3S,3aR,6R,6aR)-3-[2-(3-chloro-2-fluorophenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol.
What is the SMILES notation for (3S,3aR,6R,6aR)-3-[2-(3-chloro-2-fluorophenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The canonical SMILES for (3S,3aR,6R,6aR)-3-[2-(3-chloro-2-fluorophenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol is O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1ccnc1-c1cccc(Cl)c1F.
What is the InChIKey of (3S,3aR,6R,6aR)-3-[2-(3-chloro-2-fluorophenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The InChIKey is CAVNJALTXQXLBU-OIMNJJJWSA-N. The full InChI is InChI=1S/C15H14ClFN2O3/c16-9-3-1-2-8(12(9)17)15-18-4-5-19(15)10-6-21-14-11(20)7-22-13(10)14/h1-5,10-11,13-14,20H,6-7H2/t10-,11+,13+,14+/m0/s1.
What are the key properties of (3S,3aR,6R,6aR)-3-[2-(3-chloro-2-fluorophenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
(3S,3aR,6R,6aR)-3-[2-(3-chloro-2-fluorophenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol has a molecular weight of 324.74 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6R,6aR)-3-[2-(3-chloro-2-fluorophenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol is sourced from PubChem (CID 165420499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).