N-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-4-nitroaniline

C14H11FN2O4 — CID 61211536

IUPACN-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2cccc3c2OCO3)c(F)c1
InChIInChI=1S/C14H11FN2O4/c15-11-6-10(17(18)19)4-5-12(11)16-7-9-2-1-3-13-14(9)21-8-20-13/h1-6,16H,7-8H2
InChIKeyDDHUYAGWANHXAU-UHFFFAOYSA-N
MW290.25 g/mol
LogP3.07
Rot. Bonds4

About N-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-4-nitroaniline

N-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-4-nitroaniline (PubChem CID 61211536) has the molecular formula C14H11FN2O4 and a molecular weight of 290.25 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-4-nitroaniline.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-4-nitroaniline
PubChem CID61211536
Molecular FormulaC14H11FN2O4
Molecular Weight290.25 g/mol
Exact Mass290.07
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2cccc3c2OCO3)c(F)c1
InChIInChI=1S/C14H11FN2O4/c15-11-6-10(17(18)19)4-5-12(11)16-7-9-2-1-3-13-14(9)21-8-20-13/h1-6,16H,7-8H2
InChIKeyDDHUYAGWANHXAU-UHFFFAOYSA-N
XLogP3.07
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2-fluoroaniline
CID 43583401
N-[(2,6-dichlorophenyl)methyl]-2-fluoro-4-nitroaniline
CID 63454707
N-[(4-chloro-2-fluorophenyl)methyl]-2-fluoro-4-nitroaniline
CID 114842224
N-[(2,4-dimethylphenyl)methyl]-2-fluoro-4-nitroaniline
CID 47282781
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-fluoro-4-methylaniline
CID 43583784
N-(1,3-benzodioxol-4-ylmethyl)-5-nitroquinolin-6-amine
CID 75404815
N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-3-nitroaniline
CID 79753840
N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-3-nitroaniline
CID 43718277
4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-fluorobenzonitrile
CID 133385416
2-(1,3-benzodioxol-4-ylmethylamino)-4-chlorobenzonitrile
CID 43681464
4-bromo-2-[(2-fluoro-4-nitroanilino)methyl]phenol
CID 107737861
2-(1,3-benzodioxol-4-ylmethylamino)-5-bromobenzonitrile
CID 82708415

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-4-nitroaniline?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-4-nitroaniline (CID 61211536) is N-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-4-nitroaniline.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-4-nitroaniline?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-4-nitroaniline is O=[N+]([O-])c1ccc(NCc2cccc3c2OCO3)c(F)c1.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-4-nitroaniline?
The InChIKey is DDHUYAGWANHXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O4/c15-11-6-10(17(18)19)4-5-12(11)16-7-9-2-1-3-13-14(9)21-8-20-13/h1-6,16H,7-8H2.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-4-nitroaniline?
N-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-4-nitroaniline has a molecular weight of 290.25 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-4-nitroaniline is sourced from PubChem (CID 61211536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).