2-[(3,4-dichlorophenoxy)methyl]-3,3,3-trifluoropropanethioamide

C10H8Cl2F3NOS — CID 103369133

IUPAC2-[(3,4-dichlorophenoxy)methyl]-3,3,3-trifluoropropanethioamide
SMILESNC(=S)C(COc1ccc(Cl)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C10H8Cl2F3NOS/c11-7-2-1-5(3-8(7)12)17-4-6(9(16)18)10(13,14)15/h1-3,6H,4H2,(H2,16,18)
InChIKeyNWJKUQBNAXJATR-UHFFFAOYSA-N
MW318.15 g/mol
LogP3.84
Rot. Bonds4

About 2-[(3,4-dichlorophenoxy)methyl]-3,3,3-trifluoropropanethioamide

2-[(3,4-dichlorophenoxy)methyl]-3,3,3-trifluoropropanethioamide (PubChem CID 103369133) has the molecular formula C10H8Cl2F3NOS and a molecular weight of 318.15 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenoxy)methyl]-3,3,3-trifluoropropanethioamide.

Molecular Properties

Compound Name2-[(3,4-dichlorophenoxy)methyl]-3,3,3-trifluoropropanethioamide
PubChem CID103369133
Molecular FormulaC10H8Cl2F3NOS
Molecular Weight318.15 g/mol
Exact Mass316.97
IUPAC Name2-[(3,4-dichlorophenoxy)methyl]-3,3,3-trifluoropropanethioamide
SMILESNC(=S)C(COc1ccc(Cl)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C10H8Cl2F3NOS/c11-7-2-1-5(3-8(7)12)17-4-6(9(16)18)10(13,14)15/h1-3,6H,4H2,(H2,16,18)
InChIKeyNWJKUQBNAXJATR-UHFFFAOYSA-N
XLogP3.84
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.15
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenoxy)methyl]-3,3,3-trifluoropropanethioamide?
The IUPAC name of 2-[(3,4-dichlorophenoxy)methyl]-3,3,3-trifluoropropanethioamide (CID 103369133) is 2-[(3,4-dichlorophenoxy)methyl]-3,3,3-trifluoropropanethioamide.
What is the SMILES notation for 2-[(3,4-dichlorophenoxy)methyl]-3,3,3-trifluoropropanethioamide?
The canonical SMILES for 2-[(3,4-dichlorophenoxy)methyl]-3,3,3-trifluoropropanethioamide is NC(=S)C(COc1ccc(Cl)c(Cl)c1)C(F)(F)F.
What is the InChIKey of 2-[(3,4-dichlorophenoxy)methyl]-3,3,3-trifluoropropanethioamide?
The InChIKey is NWJKUQBNAXJATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2F3NOS/c11-7-2-1-5(3-8(7)12)17-4-6(9(16)18)10(13,14)15/h1-3,6H,4H2,(H2,16,18).
What are the key properties of 2-[(3,4-dichlorophenoxy)methyl]-3,3,3-trifluoropropanethioamide?
2-[(3,4-dichlorophenoxy)methyl]-3,3,3-trifluoropropanethioamide has a molecular weight of 318.15 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenoxy)methyl]-3,3,3-trifluoropropanethioamide is sourced from PubChem (CID 103369133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).