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

C14H16FNO2 — CID 112685476

IUPAC4-ethoxy-3-fluoro-N-[(5-methylfuran-2-yl)methyl]aniline
SMILESCCOc1ccc(NCc2ccc(C)o2)cc1F
InChIInChI=1S/C14H16FNO2/c1-3-17-14-7-5-11(8-13(14)15)16-9-12-6-4-10(2)18-12/h4-8,16H,3,9H2,1-2H3
InChIKeyPLEFPXZPNIDAQZ-UHFFFAOYSA-N
MW249.28 g/mol
LogP3.74
Rot. Bonds5

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

4-ethoxy-3-fluoro-N-[(5-methylfuran-2-yl)methyl]aniline (PubChem CID 112685476) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is 4-ethoxy-3-fluoro-N-[(5-methylfuran-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-ethoxy-3-fluoro-N-[(5-methylfuran-2-yl)methyl]aniline
PubChem CID112685476
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Name4-ethoxy-3-fluoro-N-[(5-methylfuran-2-yl)methyl]aniline
SMILESCCOc1ccc(NCc2ccc(C)o2)cc1F
InChIInChI=1S/C14H16FNO2/c1-3-17-14-7-5-11(8-13(14)15)16-9-12-6-4-10(2)18-12/h4-8,16H,3,9H2,1-2H3
InChIKeyPLEFPXZPNIDAQZ-UHFFFAOYSA-N
XLogP3.74
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 53.74
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

3-fluoro-4-methoxy-N-[(5-methylfuran-2-yl)methyl]aniline
CID 43380614
4-ethoxy-N-ethyl-3-fluoroaniline
CID 82490729
N-(chloromethyl)-4-ethoxy-3-fluoroaniline
CID 115262696
4-ethoxy-3-fluoro-N-[(2-methylphenyl)methyl]aniline
CID 112685466
4-ethoxy-3-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline
CID 115743256
4-ethoxy-3-fluoro-N-(thiophen-2-ylmethyl)aniline
CID 115587236
4-ethoxy-3-fluoro-N-[(3-methylphenyl)methyl]aniline
CID 115587227
N-[(2,4-difluorophenyl)methyl]-4-ethoxy-3-fluoroaniline
CID 115587219
2-methoxy-5-[(5-methylfuran-2-yl)methylamino]phenol
CID 43743697
N-(2-chloroethyl)-4-ethoxy-3-fluoroaniline
CID 115214595
2-methyl-4-N-[(5-methylfuran-2-yl)methyl]benzene-1,4-diamine
CID 62523846
N-[(3-bromofuran-2-yl)methyl]-4-ethoxy-3-fluoroaniline
CID 113268194

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-fluoro-N-[(5-methylfuran-2-yl)methyl]aniline?
The IUPAC name of 4-ethoxy-3-fluoro-N-[(5-methylfuran-2-yl)methyl]aniline (CID 112685476) is 4-ethoxy-3-fluoro-N-[(5-methylfuran-2-yl)methyl]aniline.
What is the SMILES notation for 4-ethoxy-3-fluoro-N-[(5-methylfuran-2-yl)methyl]aniline?
The canonical SMILES for 4-ethoxy-3-fluoro-N-[(5-methylfuran-2-yl)methyl]aniline is CCOc1ccc(NCc2ccc(C)o2)cc1F.
What is the InChIKey of 4-ethoxy-3-fluoro-N-[(5-methylfuran-2-yl)methyl]aniline?
The InChIKey is PLEFPXZPNIDAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-3-17-14-7-5-11(8-13(14)15)16-9-12-6-4-10(2)18-12/h4-8,16H,3,9H2,1-2H3.
What are the key properties of 4-ethoxy-3-fluoro-N-[(5-methylfuran-2-yl)methyl]aniline?
4-ethoxy-3-fluoro-N-[(5-methylfuran-2-yl)methyl]aniline has a molecular weight of 249.28 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-fluoro-N-[(5-methylfuran-2-yl)methyl]aniline is sourced from PubChem (CID 112685476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).