N-[(4-chloro-3-fluorophenyl)methyl]-2,4-difluoro-6-nitroaniline

C13H8ClF3N2O2 — CID 81305265

IUPACN-[(4-chloro-3-fluorophenyl)methyl]-2,4-difluoro-6-nitroaniline
SMILESO=[N+]([O-])c1cc(F)cc(F)c1NCc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H8ClF3N2O2/c14-9-2-1-7(3-10(9)16)6-18-13-11(17)4-8(15)5-12(13)19(20)21/h1-5,18H,6H2
InChIKeyODEWQFXJOVQWKD-UHFFFAOYSA-N
MW316.67 g/mol
LogP4.28
Rot. Bonds4

About N-[(4-chloro-3-fluorophenyl)methyl]-2,4-difluoro-6-nitroaniline

N-[(4-chloro-3-fluorophenyl)methyl]-2,4-difluoro-6-nitroaniline (PubChem CID 81305265) has the molecular formula C13H8ClF3N2O2 and a molecular weight of 316.67 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)methyl]-2,4-difluoro-6-nitroaniline.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)methyl]-2,4-difluoro-6-nitroaniline
PubChem CID81305265
Molecular FormulaC13H8ClF3N2O2
Molecular Weight316.67 g/mol
Exact Mass316.02
IUPAC NameN-[(4-chloro-3-fluorophenyl)methyl]-2,4-difluoro-6-nitroaniline
SMILESO=[N+]([O-])c1cc(F)cc(F)c1NCc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H8ClF3N2O2/c14-9-2-1-7(3-10(9)16)6-18-13-11(17)4-8(15)5-12(13)19(20)21/h1-5,18H,6H2
InChIKeyODEWQFXJOVQWKD-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

N-[(3,5-difluorophenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 106528437
2,4-difluoro-N-[(4-methylphenyl)methyl]-6-nitroaniline
CID 81310409
2,6-dichloro-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]aniline
CID 83078219
2-chloro-4,6-difluoro-N-[(4-nitrophenyl)methyl]aniline
CID 82890271
2-chloro-6-[(2,4-difluoro-6-nitroanilino)methyl]phenol
CID 115951738
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 142292064
N-[(4-chloro-3-fluorophenyl)methyl]-4-ethyl-3-nitroaniline
CID 63445324
N-[(3,4-difluorophenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310605
5-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-fluoroaniline
CID 115558116
N-[(2,5-dimethylphenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 81306539
N-[(5-ethylthiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline
CID 81309972
N-(2,2-dimethylpropyl)-2,4-difluoro-6-nitroaniline
CID 81310142

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-2,4-difluoro-6-nitroaniline?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-2,4-difluoro-6-nitroaniline (CID 81305265) is N-[(4-chloro-3-fluorophenyl)methyl]-2,4-difluoro-6-nitroaniline.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)methyl]-2,4-difluoro-6-nitroaniline?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)methyl]-2,4-difluoro-6-nitroaniline is O=[N+]([O-])c1cc(F)cc(F)c1NCc1ccc(Cl)c(F)c1.
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)methyl]-2,4-difluoro-6-nitroaniline?
The InChIKey is ODEWQFXJOVQWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N2O2/c14-9-2-1-7(3-10(9)16)6-18-13-11(17)4-8(15)5-12(13)19(20)21/h1-5,18H,6H2.
What are the key properties of N-[(4-chloro-3-fluorophenyl)methyl]-2,4-difluoro-6-nitroaniline?
N-[(4-chloro-3-fluorophenyl)methyl]-2,4-difluoro-6-nitroaniline 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 N-[(4-chloro-3-fluorophenyl)methyl]-2,4-difluoro-6-nitroaniline is sourced from PubChem (CID 81305265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).