2-chloro-N-[(2,5-difluorophenyl)methyl]-6-nitroaniline

C13H9ClF2N2O2 — CID 63795168

IUPAC2-chloro-N-[(2,5-difluorophenyl)methyl]-6-nitroaniline
SMILESO=[N+]([O-])c1cccc(Cl)c1NCc1cc(F)ccc1F
InChIInChI=1S/C13H9ClF2N2O2/c14-10-2-1-3-12(18(19)20)13(10)17-7-8-6-9(15)4-5-11(8)16/h1-6,17H,7H2
InChIKeyTXZFEBHGHSHWES-UHFFFAOYSA-N
MW298.68 g/mol
LogP4.14
Rot. Bonds4

About 2-chloro-N-[(2,5-difluorophenyl)methyl]-6-nitroaniline

2-chloro-N-[(2,5-difluorophenyl)methyl]-6-nitroaniline (PubChem CID 63795168) has the molecular formula C13H9ClF2N2O2 and a molecular weight of 298.68 g/mol. Its IUPAC name is 2-chloro-N-[(2,5-difluorophenyl)methyl]-6-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-[(2,5-difluorophenyl)methyl]-6-nitroaniline
PubChem CID63795168
Molecular FormulaC13H9ClF2N2O2
Molecular Weight298.68 g/mol
Exact Mass298.03
IUPAC Name2-chloro-N-[(2,5-difluorophenyl)methyl]-6-nitroaniline
SMILESO=[N+]([O-])c1cccc(Cl)c1NCc1cc(F)ccc1F
InChIInChI=1S/C13H9ClF2N2O2/c14-10-2-1-3-12(18(19)20)13(10)17-7-8-6-9(15)4-5-11(8)16/h1-6,17H,7H2
InChIKeyTXZFEBHGHSHWES-UHFFFAOYSA-N
XLogP4.14
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.68
LogP ≤ 54.14
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-[(2-chloro-6-nitrophenyl)methyl]-1-(2,5-difluorophenyl)methanamine
CID 63794809
2-chloro-N-[(2-methylphenyl)methyl]-6-nitroaniline
CID 55032781
N-[(2,4-difluorophenyl)methyl]-2-methyl-6-nitroaniline
CID 78918502
2-chloro-4,6-difluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107349390
N-[(2,5-difluorophenyl)methyl]-2-nitrobenzenesulfonamide
CID 3768703
N-[(5-fluoro-2-nitrophenyl)methyl]-2,6-dimethylaniline
CID 62332074
N-[(2,5-difluorophenyl)methyl]-1-(5-fluoro-2-nitrophenyl)methanamine
CID 63796050
2-chloro-N-[(2-chloro-5-fluorophenyl)methyl]-6-fluoroaniline
CID 102616009
2-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]-6-methylaniline
CID 107349267
2-chloro-6-[(2,4-difluoro-6-nitroanilino)methyl]phenol
CID 115951738
2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline
CID 43763132
N-[(2,5-difluorophenyl)methyl]-2-(2-nitrophenyl)ethanamine
CID 63793575

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2,5-difluorophenyl)methyl]-6-nitroaniline?
The IUPAC name of 2-chloro-N-[(2,5-difluorophenyl)methyl]-6-nitroaniline (CID 63795168) is 2-chloro-N-[(2,5-difluorophenyl)methyl]-6-nitroaniline.
What is the SMILES notation for 2-chloro-N-[(2,5-difluorophenyl)methyl]-6-nitroaniline?
The canonical SMILES for 2-chloro-N-[(2,5-difluorophenyl)methyl]-6-nitroaniline is O=[N+]([O-])c1cccc(Cl)c1NCc1cc(F)ccc1F.
What is the InChIKey of 2-chloro-N-[(2,5-difluorophenyl)methyl]-6-nitroaniline?
The InChIKey is TXZFEBHGHSHWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF2N2O2/c14-10-2-1-3-12(18(19)20)13(10)17-7-8-6-9(15)4-5-11(8)16/h1-6,17H,7H2.
What are the key properties of 2-chloro-N-[(2,5-difluorophenyl)methyl]-6-nitroaniline?
2-chloro-N-[(2,5-difluorophenyl)methyl]-6-nitroaniline has a molecular weight of 298.68 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2,5-difluorophenyl)methyl]-6-nitroaniline is sourced from PubChem (CID 63795168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).