4-fluoro-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-propan-2-yloxybenzene-1,2-diamine

C₁₄H₁₈FN₃OS — CID 63592421

About 4-fluoro-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-propan-2-yloxybenzene-1,2-diamine

4-fluoro-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-propan-2-yloxybenzene-1,2-diamine (PubChem CID 63592421) has the molecular formula C₁₄H₁₈FN₃OS and a molecular weight of 295.38 g/mol. Its IUPAC name is 4-fluoro-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-propan-2-yloxybenzene-1,2-diamine.

Molecular Properties

• Compound Name: 4-fluoro-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-propan-2-yloxybenzene-1,2-diamine
• PubChem CID: 63592421
• Molecular Formula: C₁₄H₁₈FN₃OS
• Molecular Weight: 295.38 g/mol
• Exact Mass: 295.12
• IUPAC Name: 4-fluoro-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-propan-2-yloxybenzene-1,2-diamine
• SMILES: Cc1nc(CNc2cc(OC(C)C)c(F)cc2N)cs1
• InChI: InChI=1S/C14H18FN3OS/c1-8(2)19-14-5-13(12(16)4-11(14)15)17-6-10-7-20-9(3)18-10/h4-5,7-8,17H,6,16H2,1-3H3
• InChIKey: RFMFBBRFPJXMIM-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 60.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	295.38
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-propan-2-yloxybenzene-1,2-diamine?

The IUPAC name of 4-fluoro-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-propan-2-yloxybenzene-1,2-diamine (CID 63592421) is 4-fluoro-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-propan-2-yloxybenzene-1,2-diamine.

What is the SMILES notation for 4-fluoro-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-propan-2-yloxybenzene-1,2-diamine?

The canonical SMILES for 4-fluoro-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-propan-2-yloxybenzene-1,2-diamine is Cc1nc(CNc2cc(OC(C)C)c(F)cc2N)cs1.

What is the InChIKey of 4-fluoro-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-propan-2-yloxybenzene-1,2-diamine?

The InChIKey is RFMFBBRFPJXMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3OS/c1-8(2)19-14-5-13(12(16)4-11(14)15)17-6-10-7-20-9(3)18-10/h4-5,7-8,17H,6,16H2,1-3H3.

What are the key properties of 4-fluoro-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-propan-2-yloxybenzene-1,2-diamine?

4-fluoro-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-propan-2-yloxybenzene-1,2-diamine has a molecular weight of 295.38 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-propan-2-yloxybenzene-1,2-diamine is sourced from PubChem (CID 63592421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 63592421 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.