4-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-3-methylaniline

C15H15FN2O3 — CID 81144956

IUPAC4-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-3-methylaniline
SMILESCOc1cc(CNc2ccc(F)c(C)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H15FN2O3/c1-10-5-12(3-4-15(10)16)17-9-11-6-13(18(19)20)8-14(7-11)21-2/h3-8,17H,9H2,1-2H3
InChIKeyQEOKOHCKCDDDAP-UHFFFAOYSA-N
MW290.29 g/mol
LogP3.66
Rot. Bonds5

About 4-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-3-methylaniline

4-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-3-methylaniline (PubChem CID 81144956) has the molecular formula C15H15FN2O3 and a molecular weight of 290.29 g/mol. Its IUPAC name is 4-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-3-methylaniline.

Molecular Properties

Compound Name4-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-3-methylaniline
PubChem CID81144956
Molecular FormulaC15H15FN2O3
Molecular Weight290.29 g/mol
Exact Mass290.11
IUPAC Name4-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-3-methylaniline
SMILESCOc1cc(CNc2ccc(F)c(C)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H15FN2O3/c1-10-5-12(3-4-15(10)16)17-9-11-6-13(18(19)20)8-14(7-11)21-2/h3-8,17H,9H2,1-2H3
InChIKeyQEOKOHCKCDDDAP-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-methoxy-5-nitrophenyl)methyl]-3,4-dimethylaniline
CID 81145275
2-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-4-methylaniline
CID 81145796
2,3-difluoro-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
CID 81146149
N-[(2,5-difluorophenyl)methyl]-3-methoxy-5-nitroaniline
CID 80731817
2,4-dichloro-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
CID 81146124
3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline
CID 80530893
2-bromo-5-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
CID 107635886
2,6-dibromo-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
CID 107598994
N-[(3-methoxyphenyl)methyl]-3-methyl-4-nitroaniline
CID 47264174
3-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylaniline
CID 115980233
4-fluoro-3-methyl-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 63050571
N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-yn-2-amine
CID 81155265

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-3-methylaniline?
The IUPAC name of 4-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-3-methylaniline (CID 81144956) is 4-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-3-methylaniline.
What is the SMILES notation for 4-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-3-methylaniline?
The canonical SMILES for 4-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-3-methylaniline is COc1cc(CNc2ccc(F)c(C)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-3-methylaniline?
The InChIKey is QEOKOHCKCDDDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3/c1-10-5-12(3-4-15(10)16)17-9-11-6-13(18(19)20)8-14(7-11)21-2/h3-8,17H,9H2,1-2H3.
What are the key properties of 4-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-3-methylaniline?
4-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-3-methylaniline 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 4-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-3-methylaniline is sourced from PubChem (CID 81144956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).