N-[(2,4-dichloro-3-isothiocyanatophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

C13H9Cl2F3N2OS — CID 56840197

IUPACN-[(2,4-dichloro-3-isothiocyanatophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESO=C(NCc1ccc(Cl)c(N=C=S)c1Cl)C1(C(F)(F)F)CC1
InChIInChI=1S/C13H9Cl2F3N2OS/c14-8-2-1-7(9(15)10(8)20-6-22)5-19-11(21)12(3-4-12)13(16,17)18/h1-2H,3-5H2,(H,19,21)
InChIKeyAHCCSFPMHUOQPT-UHFFFAOYSA-N
MW369.20 g/mol
LogP4.69
Rot. Bonds4

About N-[(2,4-dichloro-3-isothiocyanatophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

N-[(2,4-dichloro-3-isothiocyanatophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 56840197) has the molecular formula C13H9Cl2F3N2OS and a molecular weight of 369.20 g/mol. Its IUPAC name is N-[(2,4-dichloro-3-isothiocyanatophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dichloro-3-isothiocyanatophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID56840197
Molecular FormulaC13H9Cl2F3N2OS
Molecular Weight369.20 g/mol
Exact Mass367.98
IUPAC NameN-[(2,4-dichloro-3-isothiocyanatophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESO=C(NCc1ccc(Cl)c(N=C=S)c1Cl)C1(C(F)(F)F)CC1
InChIInChI=1S/C13H9Cl2F3N2OS/c14-8-2-1-7(9(15)10(8)20-6-22)5-19-11(21)12(3-4-12)13(16,17)18/h1-2H,3-5H2,(H,19,21)
InChIKeyAHCCSFPMHUOQPT-UHFFFAOYSA-N
XLogP4.69
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.20
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichloro-3-isothiocyanatophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[(2,4-dichloro-3-isothiocyanatophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 56840197) is N-[(2,4-dichloro-3-isothiocyanatophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(2,4-dichloro-3-isothiocyanatophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[(2,4-dichloro-3-isothiocyanatophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is O=C(NCc1ccc(Cl)c(N=C=S)c1Cl)C1(C(F)(F)F)CC1.
What is the InChIKey of N-[(2,4-dichloro-3-isothiocyanatophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is AHCCSFPMHUOQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2F3N2OS/c14-8-2-1-7(9(15)10(8)20-6-22)5-19-11(21)12(3-4-12)13(16,17)18/h1-2H,3-5H2,(H,19,21).
What are the key properties of N-[(2,4-dichloro-3-isothiocyanatophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
N-[(2,4-dichloro-3-isothiocyanatophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 369.20 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichloro-3-isothiocyanatophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 56840197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).