N-[(3,4-difluorophenyl)methyl]-4-methoxy-2-nitroaniline

C14H12F2N2O3 — CID 43717849

IUPACN-[(3,4-difluorophenyl)methyl]-4-methoxy-2-nitroaniline
SMILESCOc1ccc(NCc2ccc(F)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12F2N2O3/c1-21-10-3-5-13(14(7-10)18(19)20)17-8-9-2-4-11(15)12(16)6-9/h2-7,17H,8H2,1H3
InChIKeyDBWZQPWLELXYTL-UHFFFAOYSA-N
MW294.26 g/mol
LogP3.49
Rot. Bonds5

About N-[(3,4-difluorophenyl)methyl]-4-methoxy-2-nitroaniline

N-[(3,4-difluorophenyl)methyl]-4-methoxy-2-nitroaniline (PubChem CID 43717849) has the molecular formula C14H12F2N2O3 and a molecular weight of 294.26 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-4-methoxy-2-nitroaniline.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-4-methoxy-2-nitroaniline
PubChem CID43717849
Molecular FormulaC14H12F2N2O3
Molecular Weight294.26 g/mol
Exact Mass294.08
IUPAC NameN-[(3,4-difluorophenyl)methyl]-4-methoxy-2-nitroaniline
SMILESCOc1ccc(NCc2ccc(F)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12F2N2O3/c1-21-10-3-5-13(14(7-10)18(19)20)17-8-9-2-4-11(15)12(16)6-9/h2-7,17H,8H2,1H3
InChIKeyDBWZQPWLELXYTL-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': 'anil_di_alk_C(246)', '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-chloro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 9111194
4-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-2-nitroaniline
CID 66400426
N-[(3,4-difluorophenyl)methyl]-2,5-dimethyl-4-nitroaniline
CID 103144911
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-nitroaniline
CID 60750898
N-[(3-methoxyphenyl)methyl]-4-methyl-2-nitroaniline
CID 43718638
N-(2,2-difluoroethyl)-4-methoxy-2-nitroaniline
CID 79099283
2-[(4-methoxy-2-nitroanilino)methyl]phenol
CID 43717858
N-[2-(2-fluorophenyl)ethyl]-4-methoxy-2-nitroaniline
CID 29053854
N-[(3,4-difluorophenyl)methyl]-4-methoxy-N-methyl-2-nitrobenzenesulfonamide
CID 55556018
1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 78954867
4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886
4-fluoro-5-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]-2-nitroaniline
CID 133360961

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-4-methoxy-2-nitroaniline?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-4-methoxy-2-nitroaniline (CID 43717849) is N-[(3,4-difluorophenyl)methyl]-4-methoxy-2-nitroaniline.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-4-methoxy-2-nitroaniline?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-4-methoxy-2-nitroaniline is COc1ccc(NCc2ccc(F)c(F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-4-methoxy-2-nitroaniline?
The InChIKey is DBWZQPWLELXYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O3/c1-21-10-3-5-13(14(7-10)18(19)20)17-8-9-2-4-11(15)12(16)6-9/h2-7,17H,8H2,1H3.
What are the key properties of N-[(3,4-difluorophenyl)methyl]-4-methoxy-2-nitroaniline?
N-[(3,4-difluorophenyl)methyl]-4-methoxy-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 N-[(3,4-difluorophenyl)methyl]-4-methoxy-2-nitroaniline is sourced from PubChem (CID 43717849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).