N-(1-benzofuran-2-ylmethyl)-2-fluoro-5-nitroaniline

C15H11FN2O3 — CID 43719003

IUPACN-(1-benzofuran-2-ylmethyl)-2-fluoro-5-nitroaniline
SMILESO=[N+]([O-])c1ccc(F)c(NCc2cc3ccccc3o2)c1
InChIInChI=1S/C15H11FN2O3/c16-13-6-5-11(18(19)20)8-14(13)17-9-12-7-10-3-1-2-4-15(10)21-12/h1-8,17H,9H2
InChIKeyRPDOEEPIRZFFRN-UHFFFAOYSA-N
MW286.26 g/mol
LogP4.09
Rot. Bonds4

About N-(1-benzofuran-2-ylmethyl)-2-fluoro-5-nitroaniline

N-(1-benzofuran-2-ylmethyl)-2-fluoro-5-nitroaniline (PubChem CID 43719003) has the molecular formula C15H11FN2O3 and a molecular weight of 286.26 g/mol. Its IUPAC name is N-(1-benzofuran-2-ylmethyl)-2-fluoro-5-nitroaniline.

Molecular Properties

Compound NameN-(1-benzofuran-2-ylmethyl)-2-fluoro-5-nitroaniline
PubChem CID43719003
Molecular FormulaC15H11FN2O3
Molecular Weight286.26 g/mol
Exact Mass286.08
IUPAC NameN-(1-benzofuran-2-ylmethyl)-2-fluoro-5-nitroaniline
SMILESO=[N+]([O-])c1ccc(F)c(NCc2cc3ccccc3o2)c1
InChIInChI=1S/C15H11FN2O3/c16-13-6-5-11(18(19)20)8-14(13)17-9-12-7-10-3-1-2-4-15(10)21-12/h1-8,17H,9H2
InChIKeyRPDOEEPIRZFFRN-UHFFFAOYSA-N
XLogP4.09
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 54.09
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

N-(1-benzofuran-2-ylmethyl)-2-bromo-4-nitroaniline
CID 43742194
N-[(2,6-difluorophenyl)methyl]-2-fluoro-5-nitroaniline
CID 43719047
3-(1-benzofuran-2-ylmethylamino)-2-nitrobenzenesulfonamide
CID 75522217
4-[(2-fluoro-5-nitroanilino)methyl]benzene-1,3-diol
CID 43719100
N-[(3,4-dichlorophenyl)methyl]-2-fluoro-5-nitroaniline
CID 43719036
2-fluoro-4-[(2-fluoro-5-nitroanilino)methyl]phenol
CID 107685495
2-fluoro-N-(1H-indol-5-ylmethyl)-5-nitroaniline
CID 102909701
2,5-difluoro-N-[(4-nitrophenyl)methyl]aniline
CID 28574524
2-fluoro-N-(1H-imidazol-5-ylmethyl)-5-nitroaniline
CID 62761580
N-(1-benzofuran-2-ylmethyl)-2,4-dibromoaniline
CID 43683009
2-fluoro-5-nitro-N-pentylaniline
CID 43718990
(2S)-3,3,3-trifluoro-1-N-[(6-nitro-1-benzofuran-2-yl)methyl]propane-1,2-diamine
CID 175963491

Frequently Asked Questions

What is the IUPAC name of N-(1-benzofuran-2-ylmethyl)-2-fluoro-5-nitroaniline?
The IUPAC name of N-(1-benzofuran-2-ylmethyl)-2-fluoro-5-nitroaniline (CID 43719003) is N-(1-benzofuran-2-ylmethyl)-2-fluoro-5-nitroaniline.
What is the SMILES notation for N-(1-benzofuran-2-ylmethyl)-2-fluoro-5-nitroaniline?
The canonical SMILES for N-(1-benzofuran-2-ylmethyl)-2-fluoro-5-nitroaniline is O=[N+]([O-])c1ccc(F)c(NCc2cc3ccccc3o2)c1.
What is the InChIKey of N-(1-benzofuran-2-ylmethyl)-2-fluoro-5-nitroaniline?
The InChIKey is RPDOEEPIRZFFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O3/c16-13-6-5-11(18(19)20)8-14(13)17-9-12-7-10-3-1-2-4-15(10)21-12/h1-8,17H,9H2.
What are the key properties of N-(1-benzofuran-2-ylmethyl)-2-fluoro-5-nitroaniline?
N-(1-benzofuran-2-ylmethyl)-2-fluoro-5-nitroaniline has a molecular weight of 286.26 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzofuran-2-ylmethyl)-2-fluoro-5-nitroaniline is sourced from PubChem (CID 43719003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).