thiophen-3-ylmethyl N-[(2,4,5-trifluorophenyl)methyl]carbamate

C13H10F3NO2S — CID 141082992

IUPACthiophen-3-ylmethyl N-[(2,4,5-trifluorophenyl)methyl]carbamate
SMILESO=C(NCc1cc(F)c(F)cc1F)OCc1ccsc1
InChIInChI=1S/C13H10F3NO2S/c14-10-4-12(16)11(15)3-9(10)5-17-13(18)19-6-8-1-2-20-7-8/h1-4,7H,5-6H2,(H,17,18)
InChIKeyDSCRMSKHOXBSCI-UHFFFAOYSA-N
MW301.29 g/mol
LogP3.59
Rot. Bonds4

About thiophen-3-ylmethyl N-[(2,4,5-trifluorophenyl)methyl]carbamate

thiophen-3-ylmethyl N-[(2,4,5-trifluorophenyl)methyl]carbamate (PubChem CID 141082992) has the molecular formula C13H10F3NO2S and a molecular weight of 301.29 g/mol. Its IUPAC name is thiophen-3-ylmethyl N-[(2,4,5-trifluorophenyl)methyl]carbamate.

Molecular Properties

Compound Namethiophen-3-ylmethyl N-[(2,4,5-trifluorophenyl)methyl]carbamate
PubChem CID141082992
Molecular FormulaC13H10F3NO2S
Molecular Weight301.29 g/mol
Exact Mass301.04
IUPAC Namethiophen-3-ylmethyl N-[(2,4,5-trifluorophenyl)methyl]carbamate
SMILESO=C(NCc1cc(F)c(F)cc1F)OCc1ccsc1
InChIInChI=1S/C13H10F3NO2S/c14-10-4-12(16)11(15)3-9(10)5-17-13(18)19-6-8-1-2-20-7-8/h1-4,7H,5-6H2,(H,17,18)
InChIKeyDSCRMSKHOXBSCI-UHFFFAOYSA-N
XLogP3.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of thiophen-3-ylmethyl N-[(2,4,5-trifluorophenyl)methyl]carbamate?
The IUPAC name of thiophen-3-ylmethyl N-[(2,4,5-trifluorophenyl)methyl]carbamate (CID 141082992) is thiophen-3-ylmethyl N-[(2,4,5-trifluorophenyl)methyl]carbamate.
What is the SMILES notation for thiophen-3-ylmethyl N-[(2,4,5-trifluorophenyl)methyl]carbamate?
The canonical SMILES for thiophen-3-ylmethyl N-[(2,4,5-trifluorophenyl)methyl]carbamate is O=C(NCc1cc(F)c(F)cc1F)OCc1ccsc1.
What is the InChIKey of thiophen-3-ylmethyl N-[(2,4,5-trifluorophenyl)methyl]carbamate?
The InChIKey is DSCRMSKHOXBSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2S/c14-10-4-12(16)11(15)3-9(10)5-17-13(18)19-6-8-1-2-20-7-8/h1-4,7H,5-6H2,(H,17,18).
What are the key properties of thiophen-3-ylmethyl N-[(2,4,5-trifluorophenyl)methyl]carbamate?
thiophen-3-ylmethyl N-[(2,4,5-trifluorophenyl)methyl]carbamate has a molecular weight of 301.29 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-3-ylmethyl N-[(2,4,5-trifluorophenyl)methyl]carbamate is sourced from PubChem (CID 141082992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).