2-fluoro-N-(3-methoxypropyl)-4-methylaniline

C11H16FNO — CID 60926207

IUPAC2-fluoro-N-(3-methoxypropyl)-4-methylaniline
SMILESCOCCCNc1ccc(C)cc1F
InChIInChI=1S/C11H16FNO/c1-9-4-5-11(10(12)8-9)13-6-3-7-14-2/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyZHJVAQZRULKUKC-UHFFFAOYSA-N
MW197.25 g/mol
LogP2.58
Rot. Bonds5

About 2-fluoro-N-(3-methoxypropyl)-4-methylaniline

2-fluoro-N-(3-methoxypropyl)-4-methylaniline (PubChem CID 60926207) has the molecular formula C11H16FNO and a molecular weight of 197.25 g/mol. Its IUPAC name is 2-fluoro-N-(3-methoxypropyl)-4-methylaniline.

Molecular Properties

Compound Name2-fluoro-N-(3-methoxypropyl)-4-methylaniline
PubChem CID60926207
Molecular FormulaC11H16FNO
Molecular Weight197.25 g/mol
Exact Mass197.12
IUPAC Name2-fluoro-N-(3-methoxypropyl)-4-methylaniline
SMILESCOCCCNc1ccc(C)cc1F
InChIInChI=1S/C11H16FNO/c1-9-4-5-11(10(12)8-9)13-6-3-7-14-2/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyZHJVAQZRULKUKC-UHFFFAOYSA-N
XLogP2.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.25
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(3-methoxypropyl)-4-methylaniline?
The IUPAC name of 2-fluoro-N-(3-methoxypropyl)-4-methylaniline (CID 60926207) is 2-fluoro-N-(3-methoxypropyl)-4-methylaniline.
What is the SMILES notation for 2-fluoro-N-(3-methoxypropyl)-4-methylaniline?
The canonical SMILES for 2-fluoro-N-(3-methoxypropyl)-4-methylaniline is COCCCNc1ccc(C)cc1F.
What is the InChIKey of 2-fluoro-N-(3-methoxypropyl)-4-methylaniline?
The InChIKey is ZHJVAQZRULKUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO/c1-9-4-5-11(10(12)8-9)13-6-3-7-14-2/h4-5,8,13H,3,6-7H2,1-2H3.
What are the key properties of 2-fluoro-N-(3-methoxypropyl)-4-methylaniline?
2-fluoro-N-(3-methoxypropyl)-4-methylaniline has a molecular weight of 197.25 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(3-methoxypropyl)-4-methylaniline is sourced from PubChem (CID 60926207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).