2-[(2-fluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol

C14H17FN2O — CID 115065896

IUPAC2-[(2-fluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol
SMILESOC1CCC2N=C(Cc3ccccc3F)NC2C1
InChIInChI=1S/C14H17FN2O/c15-11-4-2-1-3-9(11)7-14-16-12-6-5-10(18)8-13(12)17-14/h1-4,10,12-13,18H,5-8H2,(H,16,17)
InChIKeyIITXMLFSQOFWSR-UHFFFAOYSA-N
MW248.30 g/mol
LogP1.65
Rot. Bonds2

About 2-[(2-fluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol

2-[(2-fluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol (PubChem CID 115065896) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol
PubChem CID115065896
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name2-[(2-fluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol
SMILESOC1CCC2N=C(Cc3ccccc3F)NC2C1
InChIInChI=1S/C14H17FN2O/c15-11-4-2-1-3-9(11)7-14-16-12-6-5-10(18)8-13(12)17-14/h1-4,10,12-13,18H,5-8H2,(H,16,17)
InChIKeyIITXMLFSQOFWSR-UHFFFAOYSA-N
XLogP1.65
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-5-(4,5-dihydro-1H-imidazol-2-yl)-8-fluoro-8-methyl-1-phenylnonan-3-ol
CID 69689092
3-[(4-Fluorophenyl)methyl]-2-(piperidin-4-ylamino)-3a,4,5,6,7,7a-hexahydrobenzimidazol-5-ol
CID 44326637
2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol
CID 115065620
2-(3-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol
CID 115065626
2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol
CID 115065678
2-(2-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol
CID 115065682
2-[4-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol
CID 115065730
2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol
CID 115065734
2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol
CID 115065834
2-[(3-fluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol
CID 115065840
2-[[2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol
CID 115065892
2-[[4-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol
CID 115065942

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol?
The IUPAC name of 2-[(2-fluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol (CID 115065896) is 2-[(2-fluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol?
The canonical SMILES for 2-[(2-fluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol is OC1CCC2N=C(Cc3ccccc3F)NC2C1.
What is the InChIKey of 2-[(2-fluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol?
The InChIKey is IITXMLFSQOFWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c15-11-4-2-1-3-9(11)7-14-16-12-6-5-10(18)8-13(12)17-14/h1-4,10,12-13,18H,5-8H2,(H,16,17).
What are the key properties of 2-[(2-fluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol?
2-[(2-fluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol has a molecular weight of 248.30 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol is sourced from PubChem (CID 115065896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).