4-[4-(2,4-dichlorophenyl)-3-isocyano-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]thiophen-2-yl]morpholine

C19H13Cl2F3N4OS — CID 59250040

IUPAC4-[4-(2,4-dichlorophenyl)-3-isocyano-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]thiophen-2-yl]morpholine
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(-c2ncc(C(F)(F)F)[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H13Cl2F3N4OS/c1-25-15-14(11-3-2-10(20)8-12(11)21)16(17-26-9-13(27-17)19(22,23)24)30-18(15)28-4-6-29-7-5-28/h2-3,8-9H,4-7H2,(H,26,27)
InChIKeyMGWDBFZFZGBNJJ-UHFFFAOYSA-N
MW473.31 g/mol
LogP6.52
Rot. Bonds3

About 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]thiophen-2-yl]morpholine

4-[4-(2,4-dichlorophenyl)-3-isocyano-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]thiophen-2-yl]morpholine (PubChem CID 59250040) has the molecular formula C19H13Cl2F3N4OS and a molecular weight of 473.31 g/mol. Its IUPAC name is 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]thiophen-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-(2,4-dichlorophenyl)-3-isocyano-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]thiophen-2-yl]morpholine
PubChem CID59250040
Molecular FormulaC19H13Cl2F3N4OS
Molecular Weight473.31 g/mol
Exact Mass472.01
IUPAC Name4-[4-(2,4-dichlorophenyl)-3-isocyano-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]thiophen-2-yl]morpholine
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(-c2ncc(C(F)(F)F)[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H13Cl2F3N4OS/c1-25-15-14(11-3-2-10(20)8-12(11)21)16(17-26-9-13(27-17)19(22,23)24)30-18(15)28-4-6-29-7-5-28/h2-3,8-9H,4-7H2,(H,26,27)
InChIKeyMGWDBFZFZGBNJJ-UHFFFAOYSA-N
XLogP6.52
TPSA45.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.31
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]thiophen-2-yl]morpholine?
The IUPAC name of 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]thiophen-2-yl]morpholine (CID 59250040) is 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]thiophen-2-yl]morpholine.
What is the SMILES notation for 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]thiophen-2-yl]morpholine?
The canonical SMILES for 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]thiophen-2-yl]morpholine is [C-]#[N+]c1c(N2CCOCC2)sc(-c2ncc(C(F)(F)F)[nH]2)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]thiophen-2-yl]morpholine?
The InChIKey is MGWDBFZFZGBNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2F3N4OS/c1-25-15-14(11-3-2-10(20)8-12(11)21)16(17-26-9-13(27-17)19(22,23)24)30-18(15)28-4-6-29-7-5-28/h2-3,8-9H,4-7H2,(H,26,27).
What are the key properties of 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]thiophen-2-yl]morpholine?
4-[4-(2,4-dichlorophenyl)-3-isocyano-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]thiophen-2-yl]morpholine has a molecular weight of 473.31 g/mol, XLogP of 6.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]thiophen-2-yl]morpholine is sourced from PubChem (CID 59250040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).