N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(5-nitrothiophen-2-yl)methanimine

C12H6ClF3N2O2S — CID 630550

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-1-(5-nitrothiophen-2-yl)methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/c2cc(C(F)(F)F)ccc2Cl)s1
InChIInChI=1S/C12H6ClF3N2O2S/c13-9-3-1-7(12(14,15)16)5-10(9)17-6-8-2-4-11(21-8)18(19)20/h1-6H/b17-6+
InChIKeyOLFNEMLZCICSFU-UBKPWBPPSA-N
MW334.71 g/mol
LogP5.08
Rot. Bonds3

About N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(5-nitrothiophen-2-yl)methanimine

N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(5-nitrothiophen-2-yl)methanimine (PubChem CID 630550) has the molecular formula C12H6ClF3N2O2S and a molecular weight of 334.71 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(5-nitrothiophen-2-yl)methanimine.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-1-(5-nitrothiophen-2-yl)methanimine
PubChem CID630550
Molecular FormulaC12H6ClF3N2O2S
Molecular Weight334.71 g/mol
Exact Mass333.98
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-1-(5-nitrothiophen-2-yl)methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/c2cc(C(F)(F)F)ccc2Cl)s1
InChIInChI=1S/C12H6ClF3N2O2S/c13-9-3-1-7(12(14,15)16)5-10(9)17-6-8-2-4-11(21-8)18(19)20/h1-6H/b17-6+
InChIKeyOLFNEMLZCICSFU-UBKPWBPPSA-N
XLogP5.08
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.71
LogP ≤ 55.08
H-Bond Donors ≤ 50
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 N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(5-nitrothiophen-2-yl)methanimine?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(5-nitrothiophen-2-yl)methanimine (CID 630550) is N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(5-nitrothiophen-2-yl)methanimine.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(5-nitrothiophen-2-yl)methanimine?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(5-nitrothiophen-2-yl)methanimine is O=[N+]([O-])c1ccc(/C=N/c2cc(C(F)(F)F)ccc2Cl)s1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(5-nitrothiophen-2-yl)methanimine?
The InChIKey is OLFNEMLZCICSFU-UBKPWBPPSA-N. The full InChI is InChI=1S/C12H6ClF3N2O2S/c13-9-3-1-7(12(14,15)16)5-10(9)17-6-8-2-4-11(21-8)18(19)20/h1-6H/b17-6+.
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(5-nitrothiophen-2-yl)methanimine?
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(5-nitrothiophen-2-yl)methanimine has a molecular weight of 334.71 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(5-nitrothiophen-2-yl)methanimine is sourced from PubChem (CID 630550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).