3-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-5-nitroaniline

C13H13FN2O3 — CID 80752921

IUPAC3-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-5-nitroaniline
SMILESCc1occc1CN(C)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H13FN2O3/c1-9-10(3-4-19-9)8-15(2)12-5-11(14)6-13(7-12)16(17)18/h3-7H,8H2,1-2H3
InChIKeyKJRSDERNBMAYBR-UHFFFAOYSA-N
MW264.26 g/mol
LogP3.27
Rot. Bonds4

About 3-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-5-nitroaniline

3-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-5-nitroaniline (PubChem CID 80752921) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is 3-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-5-nitroaniline.

Molecular Properties

Compound Name3-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-5-nitroaniline
PubChem CID80752921
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Name3-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-5-nitroaniline
SMILESCc1occc1CN(C)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H13FN2O3/c1-9-10(3-4-19-9)8-15(2)12-5-11(14)6-13(7-12)16(17)18/h3-7H,8H2,1-2H3
InChIKeyKJRSDERNBMAYBR-UHFFFAOYSA-N
XLogP3.27
TPSA59.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 80752089
N-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-5-nitroaniline
CID 80752826
2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitrobenzaldehyde
CID 61426633
3-fluoro-N-methyl-5-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 80753032
1-[4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-nitrophenyl]ethanone
CID 104529580
3-N-methyl-3-N-[(2-methylphenyl)methyl]-5-nitrobenzene-1,3-diamine
CID 80794592
methyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate
CID 62005043
3-fluoro-N-(3-methoxypropyl)-N-methyl-5-nitroaniline
CID 80752841
N-cyclopropyl-3-fluoro-N-(furan-2-ylmethyl)-5-nitroaniline
CID 80753176
5-fluoro-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzaldehyde
CID 61426683
3-(3-fluoro-N-methyl-5-nitroanilino)-2-methylpropanoic acid
CID 55007391
ethyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate
CID 62004462

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-5-nitroaniline?
The IUPAC name of 3-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-5-nitroaniline (CID 80752921) is 3-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-5-nitroaniline.
What is the SMILES notation for 3-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-5-nitroaniline?
The canonical SMILES for 3-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-5-nitroaniline is Cc1occc1CN(C)c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-5-nitroaniline?
The InChIKey is KJRSDERNBMAYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c1-9-10(3-4-19-9)8-15(2)12-5-11(14)6-13(7-12)16(17)18/h3-7H,8H2,1-2H3.
What are the key properties of 3-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-5-nitroaniline?
3-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-5-nitroaniline has a molecular weight of 264.26 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-5-nitroaniline is sourced from PubChem (CID 80752921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).