2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline

C13H9ClF2N2O2 — CID 43763132

IUPAC2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1cc(CNc2ccccc2Cl)c(F)cc1F
InChIInChI=1S/C13H9ClF2N2O2/c14-9-3-1-2-4-12(9)17-7-8-5-13(18(19)20)11(16)6-10(8)15/h1-6,17H,7H2
InChIKeyANFMQKSXINCLSK-UHFFFAOYSA-N
MW298.68 g/mol
LogP4.14
Rot. Bonds4

About 2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline

2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline (PubChem CID 43763132) has the molecular formula C13H9ClF2N2O2 and a molecular weight of 298.68 g/mol. Its IUPAC name is 2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline
PubChem CID43763132
Molecular FormulaC13H9ClF2N2O2
Molecular Weight298.68 g/mol
Exact Mass298.03
IUPAC Name2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1cc(CNc2ccccc2Cl)c(F)cc1F
InChIInChI=1S/C13H9ClF2N2O2/c14-9-3-1-2-4-12(9)17-7-8-5-13(18(19)20)11(16)6-10(8)15/h1-6,17H,7H2
InChIKeyANFMQKSXINCLSK-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'}

Analyze 2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-ethylaniline
CID 43764592
2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]-5-methylaniline
CID 107630959
3-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline
CID 43762125
N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-fluoroaniline
CID 43762235
5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-nitroaniline
CID 114841688
N-[(2,4-difluorophenyl)methyl]-2,4-difluoro-5-nitroaniline
CID 43725093
N-[(2,4-difluoro-5-nitrophenyl)methyl]-6-fluoropyridin-2-amine
CID 116812899
N-benzyl-2,4-difluoro-5-nitroaniline
CID 43725145
3-chloro-N-[(2-fluorophenyl)methyl]-2-nitroaniline
CID 104835684
2-chloro-N-[(2,5-difluorophenyl)methyl]-6-nitroaniline
CID 63795168
N-[(5-bromo-2-fluorophenyl)methyl]-2-nitroaniline
CID 43433452
2-[(2-chloroanilino)methyl]-4-nitrophenol
CID 142621653

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline?
The IUPAC name of 2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline (CID 43763132) is 2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline.
What is the SMILES notation for 2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline?
The canonical SMILES for 2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline is O=[N+]([O-])c1cc(CNc2ccccc2Cl)c(F)cc1F.
What is the InChIKey of 2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline?
The InChIKey is ANFMQKSXINCLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF2N2O2/c14-9-3-1-2-4-12(9)17-7-8-5-13(18(19)20)11(16)6-10(8)15/h1-6,17H,7H2.
What are the key properties of 2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline?
2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline 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-[(2,4-difluoro-5-nitrophenyl)methyl]aniline is sourced from PubChem (CID 43763132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).