N-[(3-chloro-4-fluorophenyl)methyl]-3-methoxy-4-nitroaniline

C14H12ClFN2O3 — CID 63670149

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-3-methoxy-4-nitroaniline
SMILESCOc1cc(NCc2ccc(F)c(Cl)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H12ClFN2O3/c1-21-14-7-10(3-5-13(14)18(19)20)17-8-9-2-4-12(16)11(15)6-9/h2-7,17H,8H2,1H3
InChIKeyNBXQHMJKOMQOOU-UHFFFAOYSA-N
MW310.71 g/mol
LogP4.01
Rot. Bonds5

About N-[(3-chloro-4-fluorophenyl)methyl]-3-methoxy-4-nitroaniline

N-[(3-chloro-4-fluorophenyl)methyl]-3-methoxy-4-nitroaniline (PubChem CID 63670149) has the molecular formula C14H12ClFN2O3 and a molecular weight of 310.71 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-3-methoxy-4-nitroaniline.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-3-methoxy-4-nitroaniline
PubChem CID63670149
Molecular FormulaC14H12ClFN2O3
Molecular Weight310.71 g/mol
Exact Mass310.05
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-3-methoxy-4-nitroaniline
SMILESCOc1cc(NCc2ccc(F)c(Cl)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H12ClFN2O3/c1-21-14-7-10(3-5-13(14)18(19)20)17-8-9-2-4-12(16)11(15)6-9/h2-7,17H,8H2,1H3
InChIKeyNBXQHMJKOMQOOU-UHFFFAOYSA-N
XLogP4.01
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.71
LogP ≤ 54.01
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

3-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-4-nitroaniline
CID 82865308
5-[(3-fluoro-4-methoxyphenyl)methylamino]-2-nitrobenzonitrile
CID 75508443
5-[(3-chloro-4-fluorophenyl)methylamino]-2-methoxyphenol
CID 81145856
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-3-nitroaniline
CID 60720615
N-[(4-chloro-3-nitrophenyl)methyl]-3,4-difluoroaniline
CID 81301254
4-chloro-N-[(3,4-difluorophenyl)methyl]-3-methoxyaniline
CID 107265964
4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitroaniline
CID 62121278
N-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43232414
3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-nitroaniline
CID 82862816
N-[(3-chloro-4-fluorophenyl)methyl]-3,4-dimethylaniline
CID 81144106
3-chloro-N-[(3-chloro-4-methylphenyl)methyl]-4-nitroaniline
CID 106817045
3-chloro-N-[[4-(methoxymethyl)phenyl]methyl]-4-nitroaniline
CID 82865316

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-3-methoxy-4-nitroaniline?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-3-methoxy-4-nitroaniline (CID 63670149) is N-[(3-chloro-4-fluorophenyl)methyl]-3-methoxy-4-nitroaniline.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-3-methoxy-4-nitroaniline?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-3-methoxy-4-nitroaniline is COc1cc(NCc2ccc(F)c(Cl)c2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-3-methoxy-4-nitroaniline?
The InChIKey is NBXQHMJKOMQOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O3/c1-21-14-7-10(3-5-13(14)18(19)20)17-8-9-2-4-12(16)11(15)6-9/h2-7,17H,8H2,1H3.
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-3-methoxy-4-nitroaniline?
N-[(3-chloro-4-fluorophenyl)methyl]-3-methoxy-4-nitroaniline has a molecular weight of 310.71 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-3-methoxy-4-nitroaniline is sourced from PubChem (CID 63670149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).