2-chloro-6-[(2,4-difluoro-6-nitroanilino)methyl]phenol

C13H9ClF2N2O3 — CID 115951738

IUPAC2-chloro-6-[(2,4-difluoro-6-nitroanilino)methyl]phenol
SMILESO=[N+]([O-])c1cc(F)cc(F)c1NCc1cccc(Cl)c1O
InChIInChI=1S/C13H9ClF2N2O3/c14-9-3-1-2-7(13(9)19)6-17-12-10(16)4-8(15)5-11(12)18(20)21/h1-5,17,19H,6H2
InChIKeyLGTVKPNFZONXNA-UHFFFAOYSA-N
MW314.68 g/mol
LogP3.84
Rot. Bonds4

About 2-chloro-6-[(2,4-difluoro-6-nitroanilino)methyl]phenol

2-chloro-6-[(2,4-difluoro-6-nitroanilino)methyl]phenol (PubChem CID 115951738) has the molecular formula C13H9ClF2N2O3 and a molecular weight of 314.68 g/mol. Its IUPAC name is 2-chloro-6-[(2,4-difluoro-6-nitroanilino)methyl]phenol.

Molecular Properties

Compound Name2-chloro-6-[(2,4-difluoro-6-nitroanilino)methyl]phenol
PubChem CID115951738
Molecular FormulaC13H9ClF2N2O3
Molecular Weight314.68 g/mol
Exact Mass314.03
IUPAC Name2-chloro-6-[(2,4-difluoro-6-nitroanilino)methyl]phenol
SMILESO=[N+]([O-])c1cc(F)cc(F)c1NCc1cccc(Cl)c1O
InChIInChI=1S/C13H9ClF2N2O3/c14-9-3-1-2-7(13(9)19)6-17-12-10(16)4-8(15)5-11(12)18(20)21/h1-5,17,19H,6H2
InChIKeyLGTVKPNFZONXNA-UHFFFAOYSA-N
XLogP3.84
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.68
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-[(3-fluoro-5-nitroanilino)methyl]phenol
CID 107334735
2-chloro-4,6-difluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107349390
2-chloro-6-[(2,6-dichloro-4-fluoroanilino)methyl]phenol
CID 112607220
2-chloro-6-[(4-chloro-2-nitroanilino)methyl]phenol
CID 115951186
N-[(4-chloro-3-fluorophenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 81305265
2-[(3-chloro-4-nitroanilino)methyl]-6-fluorophenol
CID 115951767
N-[(3,5-difluorophenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 106528437
2-chloro-N-[(2,5-difluorophenyl)methyl]-6-nitroaniline
CID 63795168
N-[(2,5-dimethylphenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 81306539
2,4-difluoro-N-[(4-methylphenyl)methyl]-6-nitroaniline
CID 81310409
2-[(2-fluoro-6-nitroanilino)methyl]-6-methoxyphenol
CID 81306899
2-bromo-6-chloro-4-fluoro-N-[(2-nitrophenyl)methyl]aniline
CID 107610150

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(2,4-difluoro-6-nitroanilino)methyl]phenol?
The IUPAC name of 2-chloro-6-[(2,4-difluoro-6-nitroanilino)methyl]phenol (CID 115951738) is 2-chloro-6-[(2,4-difluoro-6-nitroanilino)methyl]phenol.
What is the SMILES notation for 2-chloro-6-[(2,4-difluoro-6-nitroanilino)methyl]phenol?
The canonical SMILES for 2-chloro-6-[(2,4-difluoro-6-nitroanilino)methyl]phenol is O=[N+]([O-])c1cc(F)cc(F)c1NCc1cccc(Cl)c1O.
What is the InChIKey of 2-chloro-6-[(2,4-difluoro-6-nitroanilino)methyl]phenol?
The InChIKey is LGTVKPNFZONXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF2N2O3/c14-9-3-1-2-7(13(9)19)6-17-12-10(16)4-8(15)5-11(12)18(20)21/h1-5,17,19H,6H2.
What are the key properties of 2-chloro-6-[(2,4-difluoro-6-nitroanilino)methyl]phenol?
2-chloro-6-[(2,4-difluoro-6-nitroanilino)methyl]phenol has a molecular weight of 314.68 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(2,4-difluoro-6-nitroanilino)methyl]phenol is sourced from PubChem (CID 115951738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).