4-[2-(6-fluoro-1-methylbenzimidazol-2-yl)propan-2-yl]aniline

C17H18FN3 — CID 80549626

IUPAC4-[2-(6-fluoro-1-methylbenzimidazol-2-yl)propan-2-yl]aniline
SMILESCn1c(C(C)(C)c2ccc(N)cc2)nc2ccc(F)cc21
InChIInChI=1S/C17H18FN3/c1-17(2,11-4-7-13(19)8-5-11)16-20-14-9-6-12(18)10-15(14)21(16)3/h4-10H,19H2,1-3H3
InChIKeyBXGAXEYXIFGDPZ-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.62
Rot. Bonds2

About 4-[2-(6-fluoro-1-methylbenzimidazol-2-yl)propan-2-yl]aniline

4-[2-(6-fluoro-1-methylbenzimidazol-2-yl)propan-2-yl]aniline (PubChem CID 80549626) has the molecular formula C17H18FN3 and a molecular weight of 283.35 g/mol. Its IUPAC name is 4-[2-(6-fluoro-1-methylbenzimidazol-2-yl)propan-2-yl]aniline.

Molecular Properties

Compound Name4-[2-(6-fluoro-1-methylbenzimidazol-2-yl)propan-2-yl]aniline
PubChem CID80549626
Molecular FormulaC17H18FN3
Molecular Weight283.35 g/mol
Exact Mass283.15
IUPAC Name4-[2-(6-fluoro-1-methylbenzimidazol-2-yl)propan-2-yl]aniline
SMILESCn1c(C(C)(C)c2ccc(N)cc2)nc2ccc(F)cc21
InChIInChI=1S/C17H18FN3/c1-17(2,11-4-7-13(19)8-5-11)16-20-14-9-6-12(18)10-15(14)21(16)3/h4-10H,19H2,1-3H3
InChIKeyBXGAXEYXIFGDPZ-UHFFFAOYSA-N
XLogP3.62
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[2-(6-fluoro-1-methylbenzimidazol-2-yl)propan-2-yl]aniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-fluoro-1-methylbenzimidazol-2-yl)propan-2-yl]aniline?
The IUPAC name of 4-[2-(6-fluoro-1-methylbenzimidazol-2-yl)propan-2-yl]aniline (CID 80549626) is 4-[2-(6-fluoro-1-methylbenzimidazol-2-yl)propan-2-yl]aniline.
What is the SMILES notation for 4-[2-(6-fluoro-1-methylbenzimidazol-2-yl)propan-2-yl]aniline?
The canonical SMILES for 4-[2-(6-fluoro-1-methylbenzimidazol-2-yl)propan-2-yl]aniline is Cn1c(C(C)(C)c2ccc(N)cc2)nc2ccc(F)cc21.
What is the InChIKey of 4-[2-(6-fluoro-1-methylbenzimidazol-2-yl)propan-2-yl]aniline?
The InChIKey is BXGAXEYXIFGDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3/c1-17(2,11-4-7-13(19)8-5-11)16-20-14-9-6-12(18)10-15(14)21(16)3/h4-10H,19H2,1-3H3.
What are the key properties of 4-[2-(6-fluoro-1-methylbenzimidazol-2-yl)propan-2-yl]aniline?
4-[2-(6-fluoro-1-methylbenzimidazol-2-yl)propan-2-yl]aniline has a molecular weight of 283.35 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-fluoro-1-methylbenzimidazol-2-yl)propan-2-yl]aniline is sourced from PubChem (CID 80549626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).