2-chloro-4,6-difluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline

C13H8ClF3N2O2 — CID 107349390

IUPAC2-chloro-4,6-difluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1cccc(CNc2c(F)cc(F)cc2Cl)c1F
InChIInChI=1S/C13H8ClF3N2O2/c14-9-4-8(15)5-10(16)13(9)18-6-7-2-1-3-11(12(7)17)19(20)21/h1-5,18H,6H2
InChIKeyFPVHRORAZNUTLP-UHFFFAOYSA-N
MW316.67 g/mol
LogP4.28
Rot. Bonds4

About 2-chloro-4,6-difluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline

2-chloro-4,6-difluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline (PubChem CID 107349390) has the molecular formula C13H8ClF3N2O2 and a molecular weight of 316.67 g/mol. Its IUPAC name is 2-chloro-4,6-difluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name2-chloro-4,6-difluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
PubChem CID107349390
Molecular FormulaC13H8ClF3N2O2
Molecular Weight316.67 g/mol
Exact Mass316.02
IUPAC Name2-chloro-4,6-difluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1cccc(CNc2c(F)cc(F)cc2Cl)c1F
InChIInChI=1S/C13H8ClF3N2O2/c14-9-4-8(15)5-10(16)13(9)18-6-7-2-1-3-11(12(7)17)19(20)21/h1-5,18H,6H2
InChIKeyFPVHRORAZNUTLP-UHFFFAOYSA-N
XLogP4.28
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.67
LogP ≤ 54.28
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-N-[(2-fluoro-3-nitrophenyl)methyl]-6-methylaniline
CID 107349267
2-chloro-6-[(2,4-difluoro-6-nitroanilino)methyl]phenol
CID 115951738
4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107348860
2-bromo-6-chloro-4-fluoro-N-[(2-nitrophenyl)methyl]aniline
CID 107610150
4-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylaniline
CID 107348904
2-chloro-4,6-difluoro-N-[(4-nitrophenyl)methyl]aniline
CID 82890271
2-bromo-4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107349313
2-chloro-N-[(2,5-difluorophenyl)methyl]-6-nitroaniline
CID 63795168
3-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]-2-methylaniline
CID 107348828
2-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107348870
2-chloro-N-[(2,4-dichlorophenyl)methyl]-4,6-difluoroaniline
CID 83081309
2,6-dichloro-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]aniline
CID 83078219

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,6-difluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline?
The IUPAC name of 2-chloro-4,6-difluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline (CID 107349390) is 2-chloro-4,6-difluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline.
What is the SMILES notation for 2-chloro-4,6-difluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline?
The canonical SMILES for 2-chloro-4,6-difluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline is O=[N+]([O-])c1cccc(CNc2c(F)cc(F)cc2Cl)c1F.
What is the InChIKey of 2-chloro-4,6-difluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline?
The InChIKey is FPVHRORAZNUTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N2O2/c14-9-4-8(15)5-10(16)13(9)18-6-7-2-1-3-11(12(7)17)19(20)21/h1-5,18H,6H2.
What are the key properties of 2-chloro-4,6-difluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline?
2-chloro-4,6-difluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline has a molecular weight of 316.67 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,6-difluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline is sourced from PubChem (CID 107349390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).