N-[(3-fluoro-4-methoxyphenyl)methyl]-2-nitroaniline

C14H13FN2O3 — CID 60750898

IUPACN-[(3-fluoro-4-methoxyphenyl)methyl]-2-nitroaniline
SMILESCOc1ccc(CNc2ccccc2[N+](=O)[O-])cc1F
InChIInChI=1S/C14H13FN2O3/c1-20-14-7-6-10(8-11(14)15)9-16-12-4-2-3-5-13(12)17(18)19/h2-8,16H,9H2,1H3
InChIKeyHGGGSNPOMZVRDZ-UHFFFAOYSA-N
MW276.27 g/mol
LogP3.35
Rot. Bonds5

About N-[(3-fluoro-4-methoxyphenyl)methyl]-2-nitroaniline

N-[(3-fluoro-4-methoxyphenyl)methyl]-2-nitroaniline (PubChem CID 60750898) has the molecular formula C14H13FN2O3 and a molecular weight of 276.27 g/mol. Its IUPAC name is N-[(3-fluoro-4-methoxyphenyl)methyl]-2-nitroaniline.

Molecular Properties

Compound NameN-[(3-fluoro-4-methoxyphenyl)methyl]-2-nitroaniline
PubChem CID60750898
Molecular FormulaC14H13FN2O3
Molecular Weight276.27 g/mol
Exact Mass276.09
IUPAC NameN-[(3-fluoro-4-methoxyphenyl)methyl]-2-nitroaniline
SMILESCOc1ccc(CNc2ccccc2[N+](=O)[O-])cc1F
InChIInChI=1S/C14H13FN2O3/c1-20-14-7-6-10(8-11(14)15)9-16-12-4-2-3-5-13(12)17(18)19/h2-8,16H,9H2,1H3
InChIKeyHGGGSNPOMZVRDZ-UHFFFAOYSA-N
XLogP3.35
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 53.35
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-[(3-bromo-4-methoxyphenyl)methyl]-2-nitroaniline
CID 43785461
2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-6-nitroaniline
CID 81305794
N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylsulfonyl-2-nitroaniline
CID 133393380
1-(3-fluoro-4-methoxyphenyl)-2-(2-nitroanilino)ethanone
CID 110823679
[2-(2-nitroanilino)-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667082
4-fluoro-5-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]-2-nitroaniline
CID 133360961
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-3-nitroaniline
CID 60720615
5-[(3-fluoro-4-methoxyphenyl)methylamino]-2-nitrobenzonitrile
CID 75508443
3-chloro-2-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
CID 28969175
N-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-nitroaniline
CID 12052631
N-[(3,4-difluorophenyl)methyl]-4-methoxy-2-nitroaniline
CID 43717849
4-fluoro-5-methoxy-2-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 133359901

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-2-nitroaniline?
The IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-2-nitroaniline (CID 60750898) is N-[(3-fluoro-4-methoxyphenyl)methyl]-2-nitroaniline.
What is the SMILES notation for N-[(3-fluoro-4-methoxyphenyl)methyl]-2-nitroaniline?
The canonical SMILES for N-[(3-fluoro-4-methoxyphenyl)methyl]-2-nitroaniline is COc1ccc(CNc2ccccc2[N+](=O)[O-])cc1F.
What is the InChIKey of N-[(3-fluoro-4-methoxyphenyl)methyl]-2-nitroaniline?
The InChIKey is HGGGSNPOMZVRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3/c1-20-14-7-6-10(8-11(14)15)9-16-12-4-2-3-5-13(12)17(18)19/h2-8,16H,9H2,1H3.
What are the key properties of N-[(3-fluoro-4-methoxyphenyl)methyl]-2-nitroaniline?
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-nitroaniline has a molecular weight of 276.27 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methoxyphenyl)methyl]-2-nitroaniline is sourced from PubChem (CID 60750898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).