N-(1-benzofuran-3-ylmethyl)-3-fluoro-5-nitroaniline

C15H11FN2O3 — CID 107334592

IUPACN-(1-benzofuran-3-ylmethyl)-3-fluoro-5-nitroaniline
SMILESO=[N+]([O-])c1cc(F)cc(NCc2coc3ccccc23)c1
InChIInChI=1S/C15H11FN2O3/c16-11-5-12(7-13(6-11)18(19)20)17-8-10-9-21-15-4-2-1-3-14(10)15/h1-7,9,17H,8H2
InChIKeyUZGGWJHSAMHNCL-UHFFFAOYSA-N
MW286.26 g/mol
LogP4.09
Rot. Bonds4

About N-(1-benzofuran-3-ylmethyl)-3-fluoro-5-nitroaniline

N-(1-benzofuran-3-ylmethyl)-3-fluoro-5-nitroaniline (PubChem CID 107334592) has the molecular formula C15H11FN2O3 and a molecular weight of 286.26 g/mol. Its IUPAC name is N-(1-benzofuran-3-ylmethyl)-3-fluoro-5-nitroaniline.

Molecular Properties

Compound NameN-(1-benzofuran-3-ylmethyl)-3-fluoro-5-nitroaniline
PubChem CID107334592
Molecular FormulaC15H11FN2O3
Molecular Weight286.26 g/mol
Exact Mass286.08
IUPAC NameN-(1-benzofuran-3-ylmethyl)-3-fluoro-5-nitroaniline
SMILESO=[N+]([O-])c1cc(F)cc(NCc2coc3ccccc23)c1
InChIInChI=1S/C15H11FN2O3/c16-11-5-12(7-13(6-11)18(19)20)17-8-10-9-21-15-4-2-1-3-14(10)15/h1-7,9,17H,8H2
InChIKeyUZGGWJHSAMHNCL-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-3-ylmethyl)-2,4,6-trifluoroaniline
CID 80701760
N-(1-benzofuran-3-ylmethyl)-4-bromo-3-nitroaniline
CID 80700535
N-[(2,6-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334655
3-fluoro-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 54944922
2-chloro-6-[(3-fluoro-5-nitroanilino)methyl]phenol
CID 107334735
3-fluoro-5-nitro-N-(2-phenylethyl)aniline
CID 60877252
3-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline
CID 107334423
2-N-(1-benzofuran-3-ylmethyl)-4-fluorobenzene-1,2-diamine
CID 115124164
3-N-[(2-fluorophenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80776834
N-[(5-chlorofuran-2-yl)methyl]-3-fluoro-5-nitroaniline
CID 107334602
4-chloro-2-[(3-fluoro-5-nitroanilino)methyl]phenol
CID 107334614
N-[(5-chloro-2-methoxyphenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334439

Frequently Asked Questions

What is the IUPAC name of N-(1-benzofuran-3-ylmethyl)-3-fluoro-5-nitroaniline?
The IUPAC name of N-(1-benzofuran-3-ylmethyl)-3-fluoro-5-nitroaniline (CID 107334592) is N-(1-benzofuran-3-ylmethyl)-3-fluoro-5-nitroaniline.
What is the SMILES notation for N-(1-benzofuran-3-ylmethyl)-3-fluoro-5-nitroaniline?
The canonical SMILES for N-(1-benzofuran-3-ylmethyl)-3-fluoro-5-nitroaniline is O=[N+]([O-])c1cc(F)cc(NCc2coc3ccccc23)c1.
What is the InChIKey of N-(1-benzofuran-3-ylmethyl)-3-fluoro-5-nitroaniline?
The InChIKey is UZGGWJHSAMHNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O3/c16-11-5-12(7-13(6-11)18(19)20)17-8-10-9-21-15-4-2-1-3-14(10)15/h1-7,9,17H,8H2.
What are the key properties of N-(1-benzofuran-3-ylmethyl)-3-fluoro-5-nitroaniline?
N-(1-benzofuran-3-ylmethyl)-3-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-3-ylmethyl)-3-fluoro-5-nitroaniline is sourced from PubChem (CID 107334592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).