1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazole

C18H20F3N3O3 — CID 71906853

IUPAC1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazole
SMILESCC(C)Oc1ccc([N+](=O)[O-])cc1Cn1c(C(F)(F)F)nc2c1CCCC2
InChIInChI=1S/C18H20F3N3O3/c1-11(2)27-16-8-7-13(24(25)26)9-12(16)10-23-15-6-4-3-5-14(15)22-17(23)18(19,20)21/h7-9,11H,3-6,10H2,1-2H3
InChIKeyUCIKITWNWWMMHP-UHFFFAOYSA-N
MW383.37 g/mol
LogP4.52
Rot. Bonds5

About 1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazole

1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazole (PubChem CID 71906853) has the molecular formula C18H20F3N3O3 and a molecular weight of 383.37 g/mol. Its IUPAC name is 1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazole.

Molecular Properties

Compound Name1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazole
PubChem CID71906853
Molecular FormulaC18H20F3N3O3
Molecular Weight383.37 g/mol
Exact Mass383.15
IUPAC Name1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazole
SMILESCC(C)Oc1ccc([N+](=O)[O-])cc1Cn1c(C(F)(F)F)nc2c1CCCC2
InChIInChI=1S/C18H20F3N3O3/c1-11(2)27-16-8-7-13(24(25)26)9-12(16)10-23-15-6-4-3-5-14(15)22-17(23)18(19,20)21/h7-9,11H,3-6,10H2,1-2H3
InChIKeyUCIKITWNWWMMHP-UHFFFAOYSA-N
XLogP4.52
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-cyclohexyloxy-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidine
CID 86892358
N-[(5-nitro-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 43472747
3-[1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 111103059
1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 119904322
3,3-dimethyl-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidin-4-amine;hydrochloride
CID 120776219
1-[(3-fluoro-5-nitrophenyl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole
CID 116626557
3-[(5-nitro-2-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 56825971
1-[(2-fluoro-3-nitrophenyl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole
CID 107348571
3-[methyl-[(5-nitro-2-propan-2-yloxyphenyl)methyl]amino]propanoic acid;hydrochloride
CID 119911556
1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-one;hydrochloride
CID 56773501
5-bromo-3-[(2-methoxy-5-nitrophenyl)methyl]-2-methylpyrimidin-4-one
CID 66309020
2-methyl-N-[[5-nitro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-1-amine
CID 63056756

Frequently Asked Questions

What is the IUPAC name of 1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazole?
The IUPAC name of 1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazole (CID 71906853) is 1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazole.
What is the SMILES notation for 1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazole?
The canonical SMILES for 1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazole is CC(C)Oc1ccc([N+](=O)[O-])cc1Cn1c(C(F)(F)F)nc2c1CCCC2.
What is the InChIKey of 1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazole?
The InChIKey is UCIKITWNWWMMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O3/c1-11(2)27-16-8-7-13(24(25)26)9-12(16)10-23-15-6-4-3-5-14(15)22-17(23)18(19,20)21/h7-9,11H,3-6,10H2,1-2H3.
What are the key properties of 1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazole?
1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazole has a molecular weight of 383.37 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazole is sourced from PubChem (CID 71906853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).