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

C13H8Cl2F2N2O2 — CID 83078219

IUPAC2,6-dichloro-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(CNc2c(Cl)cc(F)cc2Cl)cc1F
InChIInChI=1S/C13H8Cl2F2N2O2/c14-9-4-8(16)5-10(15)13(9)18-6-7-1-2-12(19(20)21)11(17)3-7/h1-5,18H,6H2
InChIKeyPXIYCUHVDYZULG-UHFFFAOYSA-N
MW333.12 g/mol
LogP4.79
Rot. Bonds4

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

2,6-dichloro-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]aniline (PubChem CID 83078219) has the molecular formula C13H8Cl2F2N2O2 and a molecular weight of 333.12 g/mol. Its IUPAC name is 2,6-dichloro-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name2,6-dichloro-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]aniline
PubChem CID83078219
Molecular FormulaC13H8Cl2F2N2O2
Molecular Weight333.12 g/mol
Exact Mass331.99
IUPAC Name2,6-dichloro-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(CNc2c(Cl)cc(F)cc2Cl)cc1F
InChIInChI=1S/C13H8Cl2F2N2O2/c14-9-4-8(16)5-10(15)13(9)18-6-7-1-2-12(19(20)21)11(17)3-7/h1-5,18H,6H2
InChIKeyPXIYCUHVDYZULG-UHFFFAOYSA-N
XLogP4.79
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.12
LogP ≤ 54.79
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-[(4-chloro-3-fluorophenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 81305265
2-chloro-4,6-difluoro-N-[(4-nitrophenyl)methyl]aniline
CID 82890271
2,6-dichloro-4-fluoro-N-[(3-fluoro-4-methylphenyl)methyl]aniline
CID 83076631
2-bromo-6-chloro-4-fluoro-N-[(2-nitrophenyl)methyl]aniline
CID 107610150
2-chloro-4,6-difluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107349390
N-[(3,4-difluorophenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310605
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-nitroaniline
CID 43686072
2,6-dichloro-4-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 83078179
5-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-fluoroaniline
CID 115558116
2,4-difluoro-N-[(4-methylphenyl)methyl]-6-nitroaniline
CID 81310409
2,6-dichloro-N-[(3,4-difluorophenyl)methyl]aniline
CID 65469695
5-bromo-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylaniline
CID 107591900

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]aniline?
The IUPAC name of 2,6-dichloro-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]aniline (CID 83078219) is 2,6-dichloro-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]aniline.
What is the SMILES notation for 2,6-dichloro-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]aniline?
The canonical SMILES for 2,6-dichloro-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]aniline is O=[N+]([O-])c1ccc(CNc2c(Cl)cc(F)cc2Cl)cc1F.
What is the InChIKey of 2,6-dichloro-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]aniline?
The InChIKey is PXIYCUHVDYZULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2F2N2O2/c14-9-4-8(16)5-10(15)13(9)18-6-7-1-2-12(19(20)21)11(17)3-7/h1-5,18H,6H2.
What are the key properties of 2,6-dichloro-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]aniline?
2,6-dichloro-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]aniline has a molecular weight of 333.12 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]aniline is sourced from PubChem (CID 83078219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).