N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-2-nitroaniline

C14H12ClFN2O3 — CID 104815786

IUPACN-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-2-nitroaniline
SMILESCOc1cccc(Cl)c1CNc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12ClFN2O3/c1-21-14-4-2-3-11(15)10(14)8-17-12-6-5-9(16)7-13(12)18(19)20/h2-7,17H,8H2,1H3
InChIKeyHUUCEPYQDGGLAC-UHFFFAOYSA-N
MW310.71 g/mol
LogP4.01
Rot. Bonds5

About N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-2-nitroaniline

N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-2-nitroaniline (PubChem CID 104815786) has the molecular formula C14H12ClFN2O3 and a molecular weight of 310.71 g/mol. Its IUPAC name is N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-2-nitroaniline.

Molecular Properties

Compound NameN-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-2-nitroaniline
PubChem CID104815786
Molecular FormulaC14H12ClFN2O3
Molecular Weight310.71 g/mol
Exact Mass310.05
IUPAC NameN-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-2-nitroaniline
SMILESCOc1cccc(Cl)c1CNc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12ClFN2O3/c1-21-14-4-2-3-11(15)10(14)8-17-12-6-5-9(16)7-13(12)18(19)20/h2-7,17H,8H2,1H3
InChIKeyHUUCEPYQDGGLAC-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

N-[(2-chloro-6-methoxyphenyl)methyl]-2,4-difluoroaniline
CID 104815678
N-[(2-chloro-6-methoxyphenyl)methyl]-2-methyl-3-nitroaniline
CID 104815836
N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-2-methylaniline
CID 104815682
2-[(2-chloro-6-methoxyphenyl)methylamino]-5-nitrobenzonitrile
CID 133475329
5-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]-3-nitropyridin-2-amine
CID 103292790
6-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]-3-nitropyridin-2-amine
CID 103293213
4-fluoro-2-nitro-N-[(2,4,6-trimethylphenyl)methyl]aniline
CID 43685274
4-bromo-N-[(2-chloro-6-methoxyphenyl)methyl]-2-fluoroaniline
CID 104815657
N-[(4-chlorophenyl)methyl]-4-fluoro-2-nitroaniline
CID 14952976
N-[(2-chloro-6-methoxyphenyl)methyl]-2,4,6-trifluoroaniline
CID 104816030
4-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-nitroaniline
CID 104705481
3-chloro-2-[(4-chloro-2-nitroanilino)methyl]phenol
CID 114317991

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-2-nitroaniline?
The IUPAC name of N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-2-nitroaniline (CID 104815786) is N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-2-nitroaniline.
What is the SMILES notation for N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-2-nitroaniline?
The canonical SMILES for N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-2-nitroaniline is COc1cccc(Cl)c1CNc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-2-nitroaniline?
The InChIKey is HUUCEPYQDGGLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O3/c1-21-14-4-2-3-11(15)10(14)8-17-12-6-5-9(16)7-13(12)18(19)20/h2-7,17H,8H2,1H3.
What are the key properties of N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-2-nitroaniline?
N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-2-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-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-2-nitroaniline is sourced from PubChem (CID 104815786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).