3-fluoro-4-methoxy-N-[(5-methylfuran-2-yl)methyl]aniline

C13H14FNO2 — CID 43380614

IUPAC3-fluoro-4-methoxy-N-[(5-methylfuran-2-yl)methyl]aniline
SMILESCOc1ccc(NCc2ccc(C)o2)cc1F
InChIInChI=1S/C13H14FNO2/c1-9-3-5-11(17-9)8-15-10-4-6-13(16-2)12(14)7-10/h3-7,15H,8H2,1-2H3
InChIKeyDIPQAJBUQYMYFD-UHFFFAOYSA-N
MW235.26 g/mol
LogP3.35
Rot. Bonds4

About 3-fluoro-4-methoxy-N-[(5-methylfuran-2-yl)methyl]aniline

3-fluoro-4-methoxy-N-[(5-methylfuran-2-yl)methyl]aniline (PubChem CID 43380614) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-N-[(5-methylfuran-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-methoxy-N-[(5-methylfuran-2-yl)methyl]aniline
PubChem CID43380614
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Name3-fluoro-4-methoxy-N-[(5-methylfuran-2-yl)methyl]aniline
SMILESCOc1ccc(NCc2ccc(C)o2)cc1F
InChIInChI=1S/C13H14FNO2/c1-9-3-5-11(17-9)8-15-10-4-6-13(16-2)12(14)7-10/h3-7,15H,8H2,1-2H3
InChIKeyDIPQAJBUQYMYFD-UHFFFAOYSA-N
XLogP3.35
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-3-fluoro-N-[(5-methylfuran-2-yl)methyl]aniline
CID 112685476
2-methoxy-5-[(5-methylfuran-2-yl)methylamino]phenol
CID 43743697
2-methyl-4-N-[(5-methylfuran-2-yl)methyl]benzene-1,4-diamine
CID 62523846
N-[(5-ethylfuran-2-yl)methyl]-3,4-dimethoxyaniline
CID 62347377
N-[(2-aminophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 66385653
3-methoxy-N-[(5-methylfuran-2-yl)methyl]-4-(1,3-oxazol-5-yl)aniline
CID 71736990
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methoxy-3-methylaniline
CID 61059639
2-[(3-fluoro-4-methoxyanilino)methyl]-5-methoxyphenol
CID 61263249
3-fluoro-4-methoxy-N-(2-methoxyethyl)aniline
CID 43380738
2-chloro-4,5-dimethoxy-N-[(5-methylfuran-2-yl)methyl]aniline
CID 43712372
3-fluoro-N-[(5-methylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 60933579
2-[[4-(3-fluoro-4-methoxyphenyl)anilino]methyl]-6-(hydroxymethyl)pyran-4-one
CID 144858322

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-N-[(5-methylfuran-2-yl)methyl]aniline?
The IUPAC name of 3-fluoro-4-methoxy-N-[(5-methylfuran-2-yl)methyl]aniline (CID 43380614) is 3-fluoro-4-methoxy-N-[(5-methylfuran-2-yl)methyl]aniline.
What is the SMILES notation for 3-fluoro-4-methoxy-N-[(5-methylfuran-2-yl)methyl]aniline?
The canonical SMILES for 3-fluoro-4-methoxy-N-[(5-methylfuran-2-yl)methyl]aniline is COc1ccc(NCc2ccc(C)o2)cc1F.
What is the InChIKey of 3-fluoro-4-methoxy-N-[(5-methylfuran-2-yl)methyl]aniline?
The InChIKey is DIPQAJBUQYMYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2/c1-9-3-5-11(17-9)8-15-10-4-6-13(16-2)12(14)7-10/h3-7,15H,8H2,1-2H3.
What are the key properties of 3-fluoro-4-methoxy-N-[(5-methylfuran-2-yl)methyl]aniline?
3-fluoro-4-methoxy-N-[(5-methylfuran-2-yl)methyl]aniline has a molecular weight of 235.26 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-N-[(5-methylfuran-2-yl)methyl]aniline is sourced from PubChem (CID 43380614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).