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

C15H15FN2O3 — CID 31920907

IUPACN-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-nitroaniline
SMILESCOc1ccc(CN(C)c2ccc([N+](=O)[O-])cc2)cc1F
InChIInChI=1S/C15H15FN2O3/c1-17(12-4-6-13(7-5-12)18(19)20)10-11-3-8-15(21-2)14(16)9-11/h3-9H,10H2,1-2H3
InChIKeyCDUHQCGLLYLVOW-UHFFFAOYSA-N
MW290.29 g/mol
LogP3.38
Rot. Bonds5

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

N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-nitroaniline (PubChem CID 31920907) has the molecular formula C15H15FN2O3 and a molecular weight of 290.29 g/mol. Its IUPAC name is N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-nitroaniline
PubChem CID31920907
Molecular FormulaC15H15FN2O3
Molecular Weight290.29 g/mol
Exact Mass290.11
IUPAC NameN-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-nitroaniline
SMILESCOc1ccc(CN(C)c2ccc([N+](=O)[O-])cc2)cc1F
InChIInChI=1S/C15H15FN2O3/c1-17(12-4-6-13(7-5-12)18(19)20)10-11-3-8-15(21-2)14(16)9-11/h3-9H,10H2,1-2H3
InChIKeyCDUHQCGLLYLVOW-UHFFFAOYSA-N
XLogP3.38
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-(aminomethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylaniline
CID 43275566
(2S)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 9431803
2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 46809805
2-[[N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110021147
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2,4-dinitroaniline
CID 9182298
4-[1-chloro-2-(4-nitrophenyl)ethyl]-2-fluoro-1-methoxybenzene
CID 63017008
2-[(3-fluoro-4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 8534779
4-[(4-methoxy-N-methylanilino)methyl]-2-nitroaniline
CID 62208050
4-(chloromethyl)-2-fluoro-1-(2-methoxy-5-nitrophenoxy)benzene
CID 61031938
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-5-nitrothiophene-2-carboxamide
CID 18115818
2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 2842584
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 60520576

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-nitroaniline?
The IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-nitroaniline (CID 31920907) is N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-nitroaniline.
What is the SMILES notation for N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-nitroaniline?
The canonical SMILES for N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-nitroaniline is COc1ccc(CN(C)c2ccc([N+](=O)[O-])cc2)cc1F.
What is the InChIKey of N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-nitroaniline?
The InChIKey is CDUHQCGLLYLVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3/c1-17(12-4-6-13(7-5-12)18(19)20)10-11-3-8-15(21-2)14(16)9-11/h3-9H,10H2,1-2H3.
What are the key properties of N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-nitroaniline?
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-nitroaniline has a molecular weight of 290.29 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-nitroaniline is sourced from PubChem (CID 31920907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).