4-chloro-2-[[(1R)-1-(4-fluorophenyl)ethyl]iminomethyl]-6-nitrophenol

C15H12ClFN2O3 — CID 135596145

IUPAC4-chloro-2-[[(1R)-1-(4-fluorophenyl)ethyl]iminomethyl]-6-nitrophenol
SMILESC[C@@H](/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O)c1ccc(F)cc1
InChIInChI=1S/C15H12ClFN2O3/c1-9(10-2-4-13(17)5-3-10)18-8-11-6-12(16)7-14(15(11)20)19(21)22/h2-9,20H,1H3/b18-8+/t9-/m1/s1
InChIKeyATNVLRRYXYRGET-SEYNJHBTSA-N
MW322.72 g/mol
LogP4.27
Rot. Bonds4

About 4-chloro-2-[[(1R)-1-(4-fluorophenyl)ethyl]iminomethyl]-6-nitrophenol

4-chloro-2-[[(1R)-1-(4-fluorophenyl)ethyl]iminomethyl]-6-nitrophenol (PubChem CID 135596145) has the molecular formula C15H12ClFN2O3 and a molecular weight of 322.72 g/mol. Its IUPAC name is 4-chloro-2-[[(1R)-1-(4-fluorophenyl)ethyl]iminomethyl]-6-nitrophenol.

Molecular Properties

Compound Name4-chloro-2-[[(1R)-1-(4-fluorophenyl)ethyl]iminomethyl]-6-nitrophenol
PubChem CID135596145
Molecular FormulaC15H12ClFN2O3
Molecular Weight322.72 g/mol
Exact Mass322.05
IUPAC Name4-chloro-2-[[(1R)-1-(4-fluorophenyl)ethyl]iminomethyl]-6-nitrophenol
SMILESC[C@@H](/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O)c1ccc(F)cc1
InChIInChI=1S/C15H12ClFN2O3/c1-9(10-2-4-13(17)5-3-10)18-8-11-6-12(16)7-14(15(11)20)19(21)22/h2-9,20H,1H3/b18-8+/t9-/m1/s1
InChIKeyATNVLRRYXYRGET-SEYNJHBTSA-N
XLogP4.27
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.72
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(1R)-1-(4-fluorophenyl)ethyl]iminomethyl]-6-nitrophenol?
The IUPAC name of 4-chloro-2-[[(1R)-1-(4-fluorophenyl)ethyl]iminomethyl]-6-nitrophenol (CID 135596145) is 4-chloro-2-[[(1R)-1-(4-fluorophenyl)ethyl]iminomethyl]-6-nitrophenol.
What is the SMILES notation for 4-chloro-2-[[(1R)-1-(4-fluorophenyl)ethyl]iminomethyl]-6-nitrophenol?
The canonical SMILES for 4-chloro-2-[[(1R)-1-(4-fluorophenyl)ethyl]iminomethyl]-6-nitrophenol is C[C@@H](/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O)c1ccc(F)cc1.
What is the InChIKey of 4-chloro-2-[[(1R)-1-(4-fluorophenyl)ethyl]iminomethyl]-6-nitrophenol?
The InChIKey is ATNVLRRYXYRGET-SEYNJHBTSA-N. The full InChI is InChI=1S/C15H12ClFN2O3/c1-9(10-2-4-13(17)5-3-10)18-8-11-6-12(16)7-14(15(11)20)19(21)22/h2-9,20H,1H3/b18-8+/t9-/m1/s1.
What are the key properties of 4-chloro-2-[[(1R)-1-(4-fluorophenyl)ethyl]iminomethyl]-6-nitrophenol?
4-chloro-2-[[(1R)-1-(4-fluorophenyl)ethyl]iminomethyl]-6-nitrophenol has a molecular weight of 322.72 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(1R)-1-(4-fluorophenyl)ethyl]iminomethyl]-6-nitrophenol is sourced from PubChem (CID 135596145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).