4-fluoro-N-(furan-3-ylmethyl)-3-nitroaniline

C11H9FN2O3 — CID 55163988

IUPAC4-fluoro-N-(furan-3-ylmethyl)-3-nitroaniline
SMILESO=[N+]([O-])c1cc(NCc2ccoc2)ccc1F
InChIInChI=1S/C11H9FN2O3/c12-10-2-1-9(5-11(10)14(15)16)13-6-8-3-4-17-7-8/h1-5,7,13H,6H2
InChIKeyMKDLVVXNCQDSNQ-UHFFFAOYSA-N
MW236.20 g/mol
LogP2.94
Rot. Bonds4

About 4-fluoro-N-(furan-3-ylmethyl)-3-nitroaniline

4-fluoro-N-(furan-3-ylmethyl)-3-nitroaniline (PubChem CID 55163988) has the molecular formula C11H9FN2O3 and a molecular weight of 236.20 g/mol. Its IUPAC name is 4-fluoro-N-(furan-3-ylmethyl)-3-nitroaniline.

Molecular Properties

Compound Name4-fluoro-N-(furan-3-ylmethyl)-3-nitroaniline
PubChem CID55163988
Molecular FormulaC11H9FN2O3
Molecular Weight236.20 g/mol
Exact Mass236.06
IUPAC Name4-fluoro-N-(furan-3-ylmethyl)-3-nitroaniline
SMILESO=[N+]([O-])c1cc(NCc2ccoc2)ccc1F
InChIInChI=1S/C11H9FN2O3/c12-10-2-1-9(5-11(10)14(15)16)13-6-8-3-4-17-7-8/h1-5,7,13H,6H2
InChIKeyMKDLVVXNCQDSNQ-UHFFFAOYSA-N
XLogP2.94
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 52.94
H-Bond Donors ≤ 51
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

4-bromo-N-(furan-3-ylmethyl)-3-nitroaniline
CID 79768212
4-ethyl-N-(furan-3-ylmethyl)-3-nitroaniline
CID 63204548
N-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43232414
2,6-difluoro-4-[(4-fluoro-3-nitroanilino)methyl]phenol
CID 79882745
4-fluoro-3-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66408947
4-fluoro-N-(furan-3-ylmethyl)-3-methylaniline
CID 63204789
N-[(1-ethylpyrrol-3-yl)methyl]-4-fluoro-3-nitroaniline
CID 66414155
2-fluoro-5-(furan-3-ylmethylamino)benzoic acid
CID 63204868
4-bromo-3-fluoro-N-(furan-3-ylmethyl)aniline
CID 65435326
N-[(2,4-difluorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43719245
4-fluoro-N-[(5-iodofuran-2-yl)methyl]-3-nitroaniline
CID 43785700
N-[2-fluoro-5-(furan-3-ylmethylamino)phenyl]methanesulfonamide
CID 63204406

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(furan-3-ylmethyl)-3-nitroaniline?
The IUPAC name of 4-fluoro-N-(furan-3-ylmethyl)-3-nitroaniline (CID 55163988) is 4-fluoro-N-(furan-3-ylmethyl)-3-nitroaniline.
What is the SMILES notation for 4-fluoro-N-(furan-3-ylmethyl)-3-nitroaniline?
The canonical SMILES for 4-fluoro-N-(furan-3-ylmethyl)-3-nitroaniline is O=[N+]([O-])c1cc(NCc2ccoc2)ccc1F.
What is the InChIKey of 4-fluoro-N-(furan-3-ylmethyl)-3-nitroaniline?
The InChIKey is MKDLVVXNCQDSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O3/c12-10-2-1-9(5-11(10)14(15)16)13-6-8-3-4-17-7-8/h1-5,7,13H,6H2.
What are the key properties of 4-fluoro-N-(furan-3-ylmethyl)-3-nitroaniline?
4-fluoro-N-(furan-3-ylmethyl)-3-nitroaniline has a molecular weight of 236.20 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(furan-3-ylmethyl)-3-nitroaniline is sourced from PubChem (CID 55163988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).