1-[(2-fluoro-3-nitrophenyl)methyl]-4,5,6,7-tetrahydrobenzimidazole

C14H14FN3O2 — CID 107348570

IUPAC1-[(2-fluoro-3-nitrophenyl)methyl]-4,5,6,7-tetrahydrobenzimidazole
SMILESO=[N+]([O-])c1cccc(Cn2cnc3c2CCCC3)c1F
InChIInChI=1S/C14H14FN3O2/c15-14-10(4-3-7-13(14)18(19)20)8-17-9-16-11-5-1-2-6-12(11)17/h3-4,7,9H,1-2,5-6,8H2
InChIKeyGYDXIVMPAGOVKZ-UHFFFAOYSA-N
MW275.28 g/mol
LogP2.86
Rot. Bonds3

About 1-[(2-fluoro-3-nitrophenyl)methyl]-4,5,6,7-tetrahydrobenzimidazole

1-[(2-fluoro-3-nitrophenyl)methyl]-4,5,6,7-tetrahydrobenzimidazole (PubChem CID 107348570) has the molecular formula C14H14FN3O2 and a molecular weight of 275.28 g/mol. Its IUPAC name is 1-[(2-fluoro-3-nitrophenyl)methyl]-4,5,6,7-tetrahydrobenzimidazole.

Molecular Properties

Compound Name1-[(2-fluoro-3-nitrophenyl)methyl]-4,5,6,7-tetrahydrobenzimidazole
PubChem CID107348570
Molecular FormulaC14H14FN3O2
Molecular Weight275.28 g/mol
Exact Mass275.11
IUPAC Name1-[(2-fluoro-3-nitrophenyl)methyl]-4,5,6,7-tetrahydrobenzimidazole
SMILESO=[N+]([O-])c1cccc(Cn2cnc3c2CCCC3)c1F
InChIInChI=1S/C14H14FN3O2/c15-14-10(4-3-7-13(14)18(19)20)8-17-9-16-11-5-1-2-6-12(11)17/h3-4,7,9H,1-2,5-6,8H2
InChIKeyGYDXIVMPAGOVKZ-UHFFFAOYSA-N
XLogP2.86
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2-fluoro-3-nitrophenyl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole
CID 107348571
3,5-dibromo-1-[(2-fluoro-3-nitrophenyl)methyl]pyrazole
CID 107350441
(3S,4R)-1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidine-3,4-diol
CID 107350606
1-[(2-fluoro-3-nitrophenyl)methyl]pyrazole-4-sulfonamide
CID 107353788
4-(chloromethyl)-1-[(2-fluoro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole
CID 107350414
1-(bromomethyl)-2-fluoro-3-nitrobenzene
CID 59139151
CID 159928766
CID 159928766
1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpiperidin-3-ol
CID 107348421
1-[(2-fluoro-3-nitrophenyl)methyl]-3-(trifluoromethyl)piperidine
CID 107348349
1-[(2-fluoro-3-nitrophenyl)methyl]pyrazole-3-carboxylic acid
CID 107349890
1-[(2-fluoro-3-nitrophenyl)methyl]-N,N-dimethylpiperidin-3-amine
CID 107348352
2-[4-[(2-fluoro-3-nitrophenyl)methyl]piperazin-1-yl]acetic acid
CID 107350091

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-3-nitrophenyl)methyl]-4,5,6,7-tetrahydrobenzimidazole?
The IUPAC name of 1-[(2-fluoro-3-nitrophenyl)methyl]-4,5,6,7-tetrahydrobenzimidazole (CID 107348570) is 1-[(2-fluoro-3-nitrophenyl)methyl]-4,5,6,7-tetrahydrobenzimidazole.
What is the SMILES notation for 1-[(2-fluoro-3-nitrophenyl)methyl]-4,5,6,7-tetrahydrobenzimidazole?
The canonical SMILES for 1-[(2-fluoro-3-nitrophenyl)methyl]-4,5,6,7-tetrahydrobenzimidazole is O=[N+]([O-])c1cccc(Cn2cnc3c2CCCC3)c1F.
What is the InChIKey of 1-[(2-fluoro-3-nitrophenyl)methyl]-4,5,6,7-tetrahydrobenzimidazole?
The InChIKey is GYDXIVMPAGOVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2/c15-14-10(4-3-7-13(14)18(19)20)8-17-9-16-11-5-1-2-6-12(11)17/h3-4,7,9H,1-2,5-6,8H2.
What are the key properties of 1-[(2-fluoro-3-nitrophenyl)methyl]-4,5,6,7-tetrahydrobenzimidazole?
1-[(2-fluoro-3-nitrophenyl)methyl]-4,5,6,7-tetrahydrobenzimidazole has a molecular weight of 275.28 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-3-nitrophenyl)methyl]-4,5,6,7-tetrahydrobenzimidazole is sourced from PubChem (CID 107348570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).