(3aR,7aR)-2-(2-fluorophenyl)-1,3-dihydroxy-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole

C13H17FN2O2 — CID 6954242

IUPAC(3aR,7aR)-2-(2-fluorophenyl)-1,3-dihydroxy-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole
SMILESON1C(c2ccccc2F)N(O)[C@@H]2CCCC[C@H]21
InChIInChI=1S/C13H17FN2O2/c14-10-6-2-1-5-9(10)13-15(17)11-7-3-4-8-12(11)16(13)18/h1-2,5-6,11-13,17-18H,3-4,7-8H2/t11-,12-/m1/s1
InChIKeyKFVHDNDMFSDASA-VXGBXAGGSA-N
MW252.29 g/mol
LogP2.53
Rot. Bonds1

About (3aR,7aR)-2-(2-fluorophenyl)-1,3-dihydroxy-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole

(3aR,7aR)-2-(2-fluorophenyl)-1,3-dihydroxy-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole (PubChem CID 6954242) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is (3aR,7aR)-2-(2-fluorophenyl)-1,3-dihydroxy-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole.

Molecular Properties

Compound Name(3aR,7aR)-2-(2-fluorophenyl)-1,3-dihydroxy-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole
PubChem CID6954242
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name(3aR,7aR)-2-(2-fluorophenyl)-1,3-dihydroxy-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole
SMILESON1C(c2ccccc2F)N(O)[C@@H]2CCCC[C@H]21
InChIInChI=1S/C13H17FN2O2/c14-10-6-2-1-5-9(10)13-15(17)11-7-3-4-8-12(11)16(13)18/h1-2,5-6,11-13,17-18H,3-4,7-8H2/t11-,12-/m1/s1
InChIKeyKFVHDNDMFSDASA-VXGBXAGGSA-N
XLogP2.53
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,7aR)-2-(2-fluorophenyl)-1,3-dihydroxy-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole with MolForge

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Related Compounds

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CID 43633190
methyl 2-(2-fluorophenyl)cyclohexane-1-carboxylate
CID 82243393
2-[2-(2-fluorophenyl)cycloheptyl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-(2-fluorophenyl)-1,3-dihydroxy-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole?
The IUPAC name of (3aR,7aR)-2-(2-fluorophenyl)-1,3-dihydroxy-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole (CID 6954242) is (3aR,7aR)-2-(2-fluorophenyl)-1,3-dihydroxy-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole.
What is the SMILES notation for (3aR,7aR)-2-(2-fluorophenyl)-1,3-dihydroxy-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole?
The canonical SMILES for (3aR,7aR)-2-(2-fluorophenyl)-1,3-dihydroxy-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole is ON1C(c2ccccc2F)N(O)[C@@H]2CCCC[C@H]21.
What is the InChIKey of (3aR,7aR)-2-(2-fluorophenyl)-1,3-dihydroxy-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole?
The InChIKey is KFVHDNDMFSDASA-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H17FN2O2/c14-10-6-2-1-5-9(10)13-15(17)11-7-3-4-8-12(11)16(13)18/h1-2,5-6,11-13,17-18H,3-4,7-8H2/t11-,12-/m1/s1.
What are the key properties of (3aR,7aR)-2-(2-fluorophenyl)-1,3-dihydroxy-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole?
(3aR,7aR)-2-(2-fluorophenyl)-1,3-dihydroxy-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole has a molecular weight of 252.29 g/mol, XLogP of 2.53, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-(2-fluorophenyl)-1,3-dihydroxy-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole is sourced from PubChem (CID 6954242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).