4-[2-[6-(1-fluoropropan-2-yl)-1H-benzimidazol-2-yl]propan-2-yloxy]aniline

C19H22FN3O — CID 118456058

IUPAC4-[2-[6-(1-fluoropropan-2-yl)-1H-benzimidazol-2-yl]propan-2-yloxy]aniline
SMILESCC(CF)c1ccc2nc(C(C)(C)Oc3ccc(N)cc3)[nH]c2c1
InChIInChI=1S/C19H22FN3O/c1-12(11-20)13-4-9-16-17(10-13)23-18(22-16)19(2,3)24-15-7-5-14(21)6-8-15/h4-10,12H,11,21H2,1-3H3,(H,22,23)
InChIKeyLAITXPUYCTUQCL-UHFFFAOYSA-N
MW327.40 g/mol
LogP4.53
Rot. Bonds5

About 4-[2-[6-(1-fluoropropan-2-yl)-1H-benzimidazol-2-yl]propan-2-yloxy]aniline

4-[2-[6-(1-fluoropropan-2-yl)-1H-benzimidazol-2-yl]propan-2-yloxy]aniline (PubChem CID 118456058) has the molecular formula C19H22FN3O and a molecular weight of 327.40 g/mol. Its IUPAC name is 4-[2-[6-(1-fluoropropan-2-yl)-1H-benzimidazol-2-yl]propan-2-yloxy]aniline.

Molecular Properties

Compound Name4-[2-[6-(1-fluoropropan-2-yl)-1H-benzimidazol-2-yl]propan-2-yloxy]aniline
PubChem CID118456058
Molecular FormulaC19H22FN3O
Molecular Weight327.40 g/mol
Exact Mass327.17
IUPAC Name4-[2-[6-(1-fluoropropan-2-yl)-1H-benzimidazol-2-yl]propan-2-yloxy]aniline
SMILESCC(CF)c1ccc2nc(C(C)(C)Oc3ccc(N)cc3)[nH]c2c1
InChIInChI=1S/C19H22FN3O/c1-12(11-20)13-4-9-16-17(10-13)23-18(22-16)19(2,3)24-15-7-5-14(21)6-8-15/h4-10,12H,11,21H2,1-3H3,(H,22,23)
InChIKeyLAITXPUYCTUQCL-UHFFFAOYSA-N
XLogP4.53
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[2-[6-(1-fluoropropan-2-yl)-1H-benzimidazol-2-yl]propan-2-yloxy]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methoxyphenyl)-1H-1,3-benzodiazole
CID 345686
2-[(4-methylphenoxy)methyl]-1H-benzimidazole
CID 699923
2-(2-methoxyphenyl)-1H-benzimidazole
CID 759420
6-methoxy-2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole
CID 9797585
2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole
CID 9817808
2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-amine
CID 9883372
2-(4-(2-(2-fluoro-6-methoxyphenyl)-7-methyl-1H-benzo[d]imidazol-5-yl)piperidin-1-yl)-N-methylethanamine
CID 45487323
2-(4-(2-(4-fluoro-2-methoxyphenyl)-7-methyl-1H-benzo[d]imidazol-5-yl)piperidin-1-yl)-N-methylethanamine
CID 45487347
2-(4-(2-(2-methoxyphenyl)-4-methyl-1H-benzo[d]imidazol-6-yl)piperidin-1-yl)-N-methylethanamine
CID 45487361
3-[5-(2-Fluoro-6-trifluoromethoxyphenyl)-1H-benzimidazol-2-yl]-1-oxa-2-aza-spiro[4.5]dec-2-ene
CID 135883310
2-[(4-methoxyphenoxy)methyl]-1H-benzimidazole
CID 394278
2-[(2-methylphenoxy)methyl]-1H-benzimidazole
CID 709499

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(1-fluoropropan-2-yl)-1H-benzimidazol-2-yl]propan-2-yloxy]aniline?
The IUPAC name of 4-[2-[6-(1-fluoropropan-2-yl)-1H-benzimidazol-2-yl]propan-2-yloxy]aniline (CID 118456058) is 4-[2-[6-(1-fluoropropan-2-yl)-1H-benzimidazol-2-yl]propan-2-yloxy]aniline.
What is the SMILES notation for 4-[2-[6-(1-fluoropropan-2-yl)-1H-benzimidazol-2-yl]propan-2-yloxy]aniline?
The canonical SMILES for 4-[2-[6-(1-fluoropropan-2-yl)-1H-benzimidazol-2-yl]propan-2-yloxy]aniline is CC(CF)c1ccc2nc(C(C)(C)Oc3ccc(N)cc3)[nH]c2c1.
What is the InChIKey of 4-[2-[6-(1-fluoropropan-2-yl)-1H-benzimidazol-2-yl]propan-2-yloxy]aniline?
The InChIKey is LAITXPUYCTUQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O/c1-12(11-20)13-4-9-16-17(10-13)23-18(22-16)19(2,3)24-15-7-5-14(21)6-8-15/h4-10,12H,11,21H2,1-3H3,(H,22,23).
What are the key properties of 4-[2-[6-(1-fluoropropan-2-yl)-1H-benzimidazol-2-yl]propan-2-yloxy]aniline?
4-[2-[6-(1-fluoropropan-2-yl)-1H-benzimidazol-2-yl]propan-2-yloxy]aniline has a molecular weight of 327.40 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-(1-fluoropropan-2-yl)-1H-benzimidazol-2-yl]propan-2-yloxy]aniline is sourced from PubChem (CID 118456058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).