3,5-difluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline

C14H12F2N2O3 — CID 115507748

IUPAC3,5-difluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
SMILESCOc1cccc(CNc2cc(F)cc(F)c2[N+](=O)[O-])c1
InChIInChI=1S/C14H12F2N2O3/c1-21-11-4-2-3-9(5-11)8-17-13-7-10(15)6-12(16)14(13)18(19)20/h2-7,17H,8H2,1H3
InChIKeyGTDRADOHCGUIOS-UHFFFAOYSA-N
MW294.26 g/mol
LogP3.49
Rot. Bonds5

About 3,5-difluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline

3,5-difluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline (PubChem CID 115507748) has the molecular formula C14H12F2N2O3 and a molecular weight of 294.26 g/mol. Its IUPAC name is 3,5-difluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name3,5-difluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
PubChem CID115507748
Molecular FormulaC14H12F2N2O3
Molecular Weight294.26 g/mol
Exact Mass294.08
IUPAC Name3,5-difluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
SMILESCOc1cccc(CNc2cc(F)cc(F)c2[N+](=O)[O-])c1
InChIInChI=1S/C14H12F2N2O3/c1-21-11-4-2-3-9(5-11)8-17-13-7-10(15)6-12(16)14(13)18(19)20/h2-7,17H,8H2,1H3
InChIKeyGTDRADOHCGUIOS-UHFFFAOYSA-N
XLogP3.49
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 53.49
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

5-fluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 62377280
N-[(3-methoxyphenyl)methyl]-4-methyl-2-nitroaniline
CID 43718638
2-fluoro-4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenol
CID 133340541
4-chloro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 9111194
2-fluoro-N-[(3-methoxyphenyl)methyl]-5-methylaniline
CID 28879448
3,5-difluoro-2-nitro-N-(thiophen-3-ylmethyl)aniline
CID 113325525
2-iodo-N-[(3-methoxyphenyl)methyl]-4-nitroaniline
CID 66095737
3,5-difluoro-2-nitro-N-(2-phenylethyl)aniline
CID 115507690
2-[(3,5-difluoro-2-nitroanilino)methyl]phenol
CID 114332681
2,3-difluoro-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
CID 81146149
3-fluoro-2-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 60579307
3-fluoro-1-N-[(3-methoxyphenyl)methyl]benzene-1,2-diamine
CID 54911085

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline?
The IUPAC name of 3,5-difluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline (CID 115507748) is 3,5-difluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline.
What is the SMILES notation for 3,5-difluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline?
The canonical SMILES for 3,5-difluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline is COc1cccc(CNc2cc(F)cc(F)c2[N+](=O)[O-])c1.
What is the InChIKey of 3,5-difluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline?
The InChIKey is GTDRADOHCGUIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O3/c1-21-11-4-2-3-9(5-11)8-17-13-7-10(15)6-12(16)14(13)18(19)20/h2-7,17H,8H2,1H3.
What are the key properties of 3,5-difluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline?
3,5-difluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline has a molecular weight of 294.26 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline is sourced from PubChem (CID 115507748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).