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

C15H15FN2O3 — CID 60720615

IUPACN-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-3-nitroaniline
SMILESCOc1ccc(CNc2ccc(C)c([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C15H15FN2O3/c1-10-3-5-12(8-14(10)18(19)20)17-9-11-4-6-15(21-2)13(16)7-11/h3-8,17H,9H2,1-2H3
InChIKeyGWWNWGHZWSSMPS-UHFFFAOYSA-N
MW290.29 g/mol
LogP3.66
Rot. Bonds5

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

N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-3-nitroaniline (PubChem CID 60720615) has the molecular formula C15H15FN2O3 and a molecular weight of 290.29 g/mol. Its IUPAC name is N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-3-nitroaniline.

Molecular Properties

Compound NameN-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-3-nitroaniline
PubChem CID60720615
Molecular FormulaC15H15FN2O3
Molecular Weight290.29 g/mol
Exact Mass290.11
IUPAC NameN-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-3-nitroaniline
SMILESCOc1ccc(CNc2ccc(C)c([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C15H15FN2O3/c1-10-3-5-12(8-14(10)18(19)20)17-9-11-4-6-15(21-2)13(16)7-11/h3-8,17H,9H2,1-2H3
InChIKeyGWWNWGHZWSSMPS-UHFFFAOYSA-N
XLogP3.66
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 53.66
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-[(3,4-difluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 43425317
N-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 81436605
5-[(3-fluoro-4-methoxyphenyl)methylamino]-2-nitrobenzonitrile
CID 75508443
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methoxy-3-methylaniline
CID 61059639
4-bromo-N-[(4-methoxy-3-methylphenyl)methyl]-3-nitroaniline
CID 79753179
2-fluoro-5-[(4-methyl-3-nitroanilino)methyl]benzonitrile
CID 107936143
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-nitroaniline
CID 60750898
2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-6-nitroaniline
CID 81305794
4-fluoro-5-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]-2-nitroaniline
CID 133360961
3-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-4-nitroaniline
CID 82865308
N-[(3-chloro-4-fluorophenyl)methyl]-3-methoxy-4-nitroaniline
CID 63670149
3-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
CID 29037853

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-3-nitroaniline?
The IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-3-nitroaniline (CID 60720615) is N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-3-nitroaniline.
What is the SMILES notation for N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-3-nitroaniline?
The canonical SMILES for N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-3-nitroaniline is COc1ccc(CNc2ccc(C)c([N+](=O)[O-])c2)cc1F.
What is the InChIKey of N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-3-nitroaniline?
The InChIKey is GWWNWGHZWSSMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3/c1-10-3-5-12(8-14(10)18(19)20)17-9-11-4-6-15(21-2)13(16)7-11/h3-8,17H,9H2,1-2H3.
What are the key properties of N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-3-nitroaniline?
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-3-nitroaniline has a molecular weight of 290.29 g/mol, XLogP of 3.66, 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]-4-methyl-3-nitroaniline is sourced from PubChem (CID 60720615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).