3-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylaniline

C17H18FN3 — CID 62946745

IUPAC3-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylaniline
SMILESCc1c(N)cccc1-c1nc2ccc(F)cc2n1C(C)C
InChIInChI=1S/C17H18FN3/c1-10(2)21-16-9-12(18)7-8-15(16)20-17(21)13-5-4-6-14(19)11(13)3/h4-10H,19H2,1-3H3
InChIKeyQTJNQDKAIAHEAB-UHFFFAOYSA-N
MW283.35 g/mol
LogP4.31
Rot. Bonds2

About 3-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylaniline

3-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylaniline (PubChem CID 62946745) has the molecular formula C17H18FN3 and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylaniline.

Molecular Properties

Compound Name3-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylaniline
PubChem CID62946745
Molecular FormulaC17H18FN3
Molecular Weight283.35 g/mol
Exact Mass283.15
IUPAC Name3-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylaniline
SMILESCc1c(N)cccc1-c1nc2ccc(F)cc2n1C(C)C
InChIInChI=1S/C17H18FN3/c1-10(2)21-16-9-12(18)7-8-15(16)20-17(21)13-5-4-6-14(19)11(13)3/h4-10H,19H2,1-3H3
InChIKeyQTJNQDKAIAHEAB-UHFFFAOYSA-N
XLogP4.31
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 ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylaniline?
The IUPAC name of 3-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylaniline (CID 62946745) is 3-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylaniline.
What is the SMILES notation for 3-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylaniline?
The canonical SMILES for 3-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylaniline is Cc1c(N)cccc1-c1nc2ccc(F)cc2n1C(C)C.
What is the InChIKey of 3-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylaniline?
The InChIKey is QTJNQDKAIAHEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3/c1-10(2)21-16-9-12(18)7-8-15(16)20-17(21)13-5-4-6-14(19)11(13)3/h4-10H,19H2,1-3H3.
What are the key properties of 3-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylaniline?
3-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylaniline has a molecular weight of 283.35 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylaniline is sourced from PubChem (CID 62946745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).