N-[(2,6-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline

C13H9Cl2FN2O2 — CID 107334655

IUPACN-[(2,6-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
SMILESO=[N+]([O-])c1cc(F)cc(NCc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C13H9Cl2FN2O2/c14-12-2-1-3-13(15)11(12)7-17-9-4-8(16)5-10(6-9)18(19)20/h1-6,17H,7H2
InChIKeyXGAYIBDOAKFXHA-UHFFFAOYSA-N
MW315.13 g/mol
LogP4.65
Rot. Bonds4

About N-[(2,6-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline

N-[(2,6-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline (PubChem CID 107334655) has the molecular formula C13H9Cl2FN2O2 and a molecular weight of 315.13 g/mol. Its IUPAC name is N-[(2,6-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline.

Molecular Properties

Compound NameN-[(2,6-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
PubChem CID107334655
Molecular FormulaC13H9Cl2FN2O2
Molecular Weight315.13 g/mol
Exact Mass314.00
IUPAC NameN-[(2,6-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
SMILESO=[N+]([O-])c1cc(F)cc(NCc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C13H9Cl2FN2O2/c14-12-2-1-3-13(15)11(12)7-17-9-4-8(16)5-10(6-9)18(19)20/h1-6,17H,7H2
InChIKeyXGAYIBDOAKFXHA-UHFFFAOYSA-N
XLogP4.65
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.13
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-chloro-6-[(3-fluoro-5-nitroanilino)methyl]phenol
CID 107334735
N-[(3,5-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334707
N-[(5-chlorofuran-2-yl)methyl]-3-fluoro-5-nitroaniline
CID 107334602
3-fluoro-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 54944922
3-chloro-2-fluoro-N-(3-fluoro-5-nitrophenyl)aniline
CID 80752174
4-chloro-2-[(3-fluoro-5-nitroanilino)methyl]phenol
CID 107334614
N-[(2,6-dichlorophenyl)methyl]-2-fluoro-4-nitroaniline
CID 63454707
3-chloro-5-fluoro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 107364783
3-fluoro-5-nitro-N-(2-phenylethyl)aniline
CID 60877252
2-fluoro-4-[(3-fluoro-5-nitroanilino)methyl]phenol
CID 107686116
N-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-5-nitroaniline
CID 107334451
3-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline
CID 107334423

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline?
The IUPAC name of N-[(2,6-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline (CID 107334655) is N-[(2,6-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline.
What is the SMILES notation for N-[(2,6-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline?
The canonical SMILES for N-[(2,6-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline is O=[N+]([O-])c1cc(F)cc(NCc2c(Cl)cccc2Cl)c1.
What is the InChIKey of N-[(2,6-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline?
The InChIKey is XGAYIBDOAKFXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2FN2O2/c14-12-2-1-3-13(15)11(12)7-17-9-4-8(16)5-10(6-9)18(19)20/h1-6,17H,7H2.
What are the key properties of N-[(2,6-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline?
N-[(2,6-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline has a molecular weight of 315.13 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline is sourced from PubChem (CID 107334655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).