N-[4-chloro-2-(trifluoromethyl)phenyl]-N-morpholin-4-ylsulfanylcarbamoyl fluoride

C12H11ClF4N2O2S — CID 88796714

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-N-morpholin-4-ylsulfanylcarbamoyl fluoride
SMILESO=C(F)N(SN1CCOCC1)c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C12H11ClF4N2O2S/c13-8-1-2-10(9(7-8)12(15,16)17)19(11(14)20)22-18-3-5-21-6-4-18/h1-2,7H,3-6H2
InChIKeyMMVGQDUHNUIMMV-UHFFFAOYSA-N
MW358.74 g/mol
LogP4.15
Rot. Bonds3

About N-[4-chloro-2-(trifluoromethyl)phenyl]-N-morpholin-4-ylsulfanylcarbamoyl fluoride

N-[4-chloro-2-(trifluoromethyl)phenyl]-N-morpholin-4-ylsulfanylcarbamoyl fluoride (PubChem CID 88796714) has the molecular formula C12H11ClF4N2O2S and a molecular weight of 358.74 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-N-morpholin-4-ylsulfanylcarbamoyl fluoride.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-N-morpholin-4-ylsulfanylcarbamoyl fluoride
PubChem CID88796714
Molecular FormulaC12H11ClF4N2O2S
Molecular Weight358.74 g/mol
Exact Mass358.02
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-N-morpholin-4-ylsulfanylcarbamoyl fluoride
SMILESO=C(F)N(SN1CCOCC1)c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C12H11ClF4N2O2S/c13-8-1-2-10(9(7-8)12(15,16)17)19(11(14)20)22-18-3-5-21-6-4-18/h1-2,7H,3-6H2
InChIKeyMMVGQDUHNUIMMV-UHFFFAOYSA-N
XLogP4.15
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.74
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-N-morpholin-4-ylsulfanylcarbamoyl fluoride?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-N-morpholin-4-ylsulfanylcarbamoyl fluoride (CID 88796714) is N-[4-chloro-2-(trifluoromethyl)phenyl]-N-morpholin-4-ylsulfanylcarbamoyl fluoride.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-N-morpholin-4-ylsulfanylcarbamoyl fluoride?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-N-morpholin-4-ylsulfanylcarbamoyl fluoride is O=C(F)N(SN1CCOCC1)c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-N-morpholin-4-ylsulfanylcarbamoyl fluoride?
The InChIKey is MMVGQDUHNUIMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF4N2O2S/c13-8-1-2-10(9(7-8)12(15,16)17)19(11(14)20)22-18-3-5-21-6-4-18/h1-2,7H,3-6H2.
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-N-morpholin-4-ylsulfanylcarbamoyl fluoride?
N-[4-chloro-2-(trifluoromethyl)phenyl]-N-morpholin-4-ylsulfanylcarbamoyl fluoride has a molecular weight of 358.74 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-N-morpholin-4-ylsulfanylcarbamoyl fluoride is sourced from PubChem (CID 88796714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).