2-[(4-chloronaphthalen-1-yl)oxymethyl]-3,3,3-trifluoropropanethioamide

C14H11ClF3NOS — CID 103369127

IUPAC2-[(4-chloronaphthalen-1-yl)oxymethyl]-3,3,3-trifluoropropanethioamide
SMILESNC(=S)C(COc1ccc(Cl)c2ccccc12)C(F)(F)F
InChIInChI=1S/C14H11ClF3NOS/c15-11-5-6-12(9-4-2-1-3-8(9)11)20-7-10(13(19)21)14(16,17)18/h1-6,10H,7H2,(H2,19,21)
InChIKeyPFDVLHUPXRYBGT-UHFFFAOYSA-N
MW333.76 g/mol
LogP4.34
Rot. Bonds4

About 2-[(4-chloronaphthalen-1-yl)oxymethyl]-3,3,3-trifluoropropanethioamide

2-[(4-chloronaphthalen-1-yl)oxymethyl]-3,3,3-trifluoropropanethioamide (PubChem CID 103369127) has the molecular formula C14H11ClF3NOS and a molecular weight of 333.76 g/mol. Its IUPAC name is 2-[(4-chloronaphthalen-1-yl)oxymethyl]-3,3,3-trifluoropropanethioamide.

Molecular Properties

Compound Name2-[(4-chloronaphthalen-1-yl)oxymethyl]-3,3,3-trifluoropropanethioamide
PubChem CID103369127
Molecular FormulaC14H11ClF3NOS
Molecular Weight333.76 g/mol
Exact Mass333.02
IUPAC Name2-[(4-chloronaphthalen-1-yl)oxymethyl]-3,3,3-trifluoropropanethioamide
SMILESNC(=S)C(COc1ccc(Cl)c2ccccc12)C(F)(F)F
InChIInChI=1S/C14H11ClF3NOS/c15-11-5-6-12(9-4-2-1-3-8(9)11)20-7-10(13(19)21)14(16,17)18/h1-6,10H,7H2,(H2,19,21)
InChIKeyPFDVLHUPXRYBGT-UHFFFAOYSA-N
XLogP4.34
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.76
LogP ≤ 54.34
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-[(4-chloronaphthalen-1-yl)oxymethyl]-3,3,3-trifluoropropanethioamide?
The IUPAC name of 2-[(4-chloronaphthalen-1-yl)oxymethyl]-3,3,3-trifluoropropanethioamide (CID 103369127) is 2-[(4-chloronaphthalen-1-yl)oxymethyl]-3,3,3-trifluoropropanethioamide.
What is the SMILES notation for 2-[(4-chloronaphthalen-1-yl)oxymethyl]-3,3,3-trifluoropropanethioamide?
The canonical SMILES for 2-[(4-chloronaphthalen-1-yl)oxymethyl]-3,3,3-trifluoropropanethioamide is NC(=S)C(COc1ccc(Cl)c2ccccc12)C(F)(F)F.
What is the InChIKey of 2-[(4-chloronaphthalen-1-yl)oxymethyl]-3,3,3-trifluoropropanethioamide?
The InChIKey is PFDVLHUPXRYBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NOS/c15-11-5-6-12(9-4-2-1-3-8(9)11)20-7-10(13(19)21)14(16,17)18/h1-6,10H,7H2,(H2,19,21).
What are the key properties of 2-[(4-chloronaphthalen-1-yl)oxymethyl]-3,3,3-trifluoropropanethioamide?
2-[(4-chloronaphthalen-1-yl)oxymethyl]-3,3,3-trifluoropropanethioamide has a molecular weight of 333.76 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloronaphthalen-1-yl)oxymethyl]-3,3,3-trifluoropropanethioamide is sourced from PubChem (CID 103369127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).