4-fluoro-3-nitro-N-[(2,3,6-trichlorophenyl)methyl]aniline

C13H8Cl3FN2O2 — CID 43785712

IUPAC4-fluoro-3-nitro-N-[(2,3,6-trichlorophenyl)methyl]aniline
SMILESO=[N+]([O-])c1cc(NCc2c(Cl)ccc(Cl)c2Cl)ccc1F
InChIInChI=1S/C13H8Cl3FN2O2/c14-9-2-3-10(15)13(16)8(9)6-18-7-1-4-11(17)12(5-7)19(20)21/h1-5,18H,6H2
InChIKeyBBWGLORRIOCROH-UHFFFAOYSA-N
MW349.58 g/mol
LogP5.31
Rot. Bonds4

About 4-fluoro-3-nitro-N-[(2,3,6-trichlorophenyl)methyl]aniline

4-fluoro-3-nitro-N-[(2,3,6-trichlorophenyl)methyl]aniline (PubChem CID 43785712) has the molecular formula C13H8Cl3FN2O2 and a molecular weight of 349.58 g/mol. Its IUPAC name is 4-fluoro-3-nitro-N-[(2,3,6-trichlorophenyl)methyl]aniline.

Molecular Properties

Compound Name4-fluoro-3-nitro-N-[(2,3,6-trichlorophenyl)methyl]aniline
PubChem CID43785712
Molecular FormulaC13H8Cl3FN2O2
Molecular Weight349.58 g/mol
Exact Mass347.96
IUPAC Name4-fluoro-3-nitro-N-[(2,3,6-trichlorophenyl)methyl]aniline
SMILESO=[N+]([O-])c1cc(NCc2c(Cl)ccc(Cl)c2Cl)ccc1F
InChIInChI=1S/C13H8Cl3FN2O2/c14-9-2-3-10(15)13(16)8(9)6-18-7-1-4-11(17)12(5-7)19(20)21/h1-5,18H,6H2
InChIKeyBBWGLORRIOCROH-UHFFFAOYSA-N
XLogP5.31
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.58
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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

N-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43232414
3-chloro-4-fluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 43772414
N-[(2,4-difluorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43719245
N-[(4-chloro-3-nitrophenyl)methyl]-3,4-difluoroaniline
CID 81301254
4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitroaniline
CID 62121278
2,6-difluoro-4-[(4-fluoro-3-nitroanilino)methyl]phenol
CID 79882745
4-fluoro-N-[(5-iodofuran-2-yl)methyl]-3-nitroaniline
CID 43785700
N-(3,4-dichlorophenyl)-2-(4-fluoro-3-nitroanilino)acetamide
CID 9099793
N-[(2-chloro-6-nitrophenyl)methyl]-3-fluoro-4-methylaniline
CID 63745960
4-chloro-N-[(2,3-difluorophenyl)methyl]-3-nitroaniline
CID 60721599
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-fluoro-3-nitroaniline
CID 78840585
4-fluoro-N-(furan-3-ylmethyl)-3-nitroaniline
CID 55163988

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-nitro-N-[(2,3,6-trichlorophenyl)methyl]aniline?
The IUPAC name of 4-fluoro-3-nitro-N-[(2,3,6-trichlorophenyl)methyl]aniline (CID 43785712) is 4-fluoro-3-nitro-N-[(2,3,6-trichlorophenyl)methyl]aniline.
What is the SMILES notation for 4-fluoro-3-nitro-N-[(2,3,6-trichlorophenyl)methyl]aniline?
The canonical SMILES for 4-fluoro-3-nitro-N-[(2,3,6-trichlorophenyl)methyl]aniline is O=[N+]([O-])c1cc(NCc2c(Cl)ccc(Cl)c2Cl)ccc1F.
What is the InChIKey of 4-fluoro-3-nitro-N-[(2,3,6-trichlorophenyl)methyl]aniline?
The InChIKey is BBWGLORRIOCROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl3FN2O2/c14-9-2-3-10(15)13(16)8(9)6-18-7-1-4-11(17)12(5-7)19(20)21/h1-5,18H,6H2.
What are the key properties of 4-fluoro-3-nitro-N-[(2,3,6-trichlorophenyl)methyl]aniline?
4-fluoro-3-nitro-N-[(2,3,6-trichlorophenyl)methyl]aniline has a molecular weight of 349.58 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-nitro-N-[(2,3,6-trichlorophenyl)methyl]aniline is sourced from PubChem (CID 43785712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).