2-[(3-fluorophenoxy)methyl]-4-nitroaniline

C13H11FN2O3 — CID 62193712

IUPAC2-[(3-fluorophenoxy)methyl]-4-nitroaniline
SMILESNc1ccc([N+](=O)[O-])cc1COc1cccc(F)c1
InChIInChI=1S/C13H11FN2O3/c14-10-2-1-3-12(7-10)19-8-9-6-11(16(17)18)4-5-13(9)15/h1-7H,8,15H2
InChIKeyKVKJWDMRHKBNRN-UHFFFAOYSA-N
MW262.24 g/mol
LogP2.90
Rot. Bonds4

About 2-[(3-fluorophenoxy)methyl]-4-nitroaniline

2-[(3-fluorophenoxy)methyl]-4-nitroaniline (PubChem CID 62193712) has the molecular formula C13H11FN2O3 and a molecular weight of 262.24 g/mol. Its IUPAC name is 2-[(3-fluorophenoxy)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-[(3-fluorophenoxy)methyl]-4-nitroaniline
PubChem CID62193712
Molecular FormulaC13H11FN2O3
Molecular Weight262.24 g/mol
Exact Mass262.08
IUPAC Name2-[(3-fluorophenoxy)methyl]-4-nitroaniline
SMILESNc1ccc([N+](=O)[O-])cc1COc1cccc(F)c1
InChIInChI=1S/C13H11FN2O3/c14-10-2-1-3-12(7-10)19-8-9-6-11(16(17)18)4-5-13(9)15/h1-7H,8,15H2
InChIKeyKVKJWDMRHKBNRN-UHFFFAOYSA-N
XLogP2.90
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-nitro-2-[(3-nitrophenoxy)methyl]aniline
CID 62195790
1-fluoro-3-[(4-nitrophenyl)methoxy]benzene
CID 22137955
1-[(3-fluorophenoxy)methyl]-3-nitrobenzene
CID 60628017
2-[(4-iodophenoxy)methyl]-4-nitroaniline
CID 62194495
2-(3-fluorophenoxy)-5-nitroaniline
CID 55079751
2-(1,3-benzodioxol-5-yloxymethyl)-4-nitroaniline
CID 62194475
2-[(N-ethyl-3-fluoroanilino)methyl]-4-nitroaniline
CID 62208380
2-[(3-ethoxyphenoxy)methyl]-4-fluoroaniline
CID 55060895
2-nitro-6-[(3-nitrophenoxy)methyl]aniline
CID 107352074
5-amino-2-[(3-fluorophenoxy)methyl]phenol
CID 117219630
2-[(3-methoxyphenyl)methoxymethyl]-4-nitroaniline
CID 62195249
2-[(3,5-difluorophenoxy)methyl]-4-fluoroaniline
CID 62786342

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenoxy)methyl]-4-nitroaniline?
The IUPAC name of 2-[(3-fluorophenoxy)methyl]-4-nitroaniline (CID 62193712) is 2-[(3-fluorophenoxy)methyl]-4-nitroaniline.
What is the SMILES notation for 2-[(3-fluorophenoxy)methyl]-4-nitroaniline?
The canonical SMILES for 2-[(3-fluorophenoxy)methyl]-4-nitroaniline is Nc1ccc([N+](=O)[O-])cc1COc1cccc(F)c1.
What is the InChIKey of 2-[(3-fluorophenoxy)methyl]-4-nitroaniline?
The InChIKey is KVKJWDMRHKBNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O3/c14-10-2-1-3-12(7-10)19-8-9-6-11(16(17)18)4-5-13(9)15/h1-7H,8,15H2.
What are the key properties of 2-[(3-fluorophenoxy)methyl]-4-nitroaniline?
2-[(3-fluorophenoxy)methyl]-4-nitroaniline has a molecular weight of 262.24 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenoxy)methyl]-4-nitroaniline is sourced from PubChem (CID 62193712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).