2,2,2-trifluoroethyl N-[(3-methylthiophen-2-yl)methyl]carbamate

C9H10F3NO2S — CID 78976785

IUPAC2,2,2-trifluoroethyl N-[(3-methylthiophen-2-yl)methyl]carbamate
SMILESCc1ccsc1CNC(=O)OCC(F)(F)F
InChIInChI=1S/C9H10F3NO2S/c1-6-2-3-16-7(6)4-13-8(14)15-5-9(10,11)12/h2-3H,4-5H2,1H3,(H,13,14)
InChIKeyNKDBYBJPSPWEDJ-UHFFFAOYSA-N
MW253.24 g/mol
LogP2.85
Rot. Bonds3

About 2,2,2-trifluoroethyl N-[(3-methylthiophen-2-yl)methyl]carbamate

2,2,2-trifluoroethyl N-[(3-methylthiophen-2-yl)methyl]carbamate (PubChem CID 78976785) has the molecular formula C9H10F3NO2S and a molecular weight of 253.24 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[(3-methylthiophen-2-yl)methyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[(3-methylthiophen-2-yl)methyl]carbamate
PubChem CID78976785
Molecular FormulaC9H10F3NO2S
Molecular Weight253.24 g/mol
Exact Mass253.04
IUPAC Name2,2,2-trifluoroethyl N-[(3-methylthiophen-2-yl)methyl]carbamate
SMILESCc1ccsc1CNC(=O)OCC(F)(F)F
InChIInChI=1S/C9H10F3NO2S/c1-6-2-3-16-7(6)4-13-8(14)15-5-9(10,11)12/h2-3H,4-5H2,1H3,(H,13,14)
InChIKeyNKDBYBJPSPWEDJ-UHFFFAOYSA-N
XLogP2.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[(3-methylthiophen-2-yl)methyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[(3-methylthiophen-2-yl)methyl]carbamate (CID 78976785) is 2,2,2-trifluoroethyl N-[(3-methylthiophen-2-yl)methyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[(3-methylthiophen-2-yl)methyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[(3-methylthiophen-2-yl)methyl]carbamate is Cc1ccsc1CNC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[(3-methylthiophen-2-yl)methyl]carbamate?
The InChIKey is NKDBYBJPSPWEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2S/c1-6-2-3-16-7(6)4-13-8(14)15-5-9(10,11)12/h2-3H,4-5H2,1H3,(H,13,14).
What are the key properties of 2,2,2-trifluoroethyl N-[(3-methylthiophen-2-yl)methyl]carbamate?
2,2,2-trifluoroethyl N-[(3-methylthiophen-2-yl)methyl]carbamate has a molecular weight of 253.24 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[(3-methylthiophen-2-yl)methyl]carbamate is sourced from PubChem (CID 78976785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).