2,2,2-trifluoroethyl N-[phenyl(thiophen-2-yl)methyl]carbamate

C14H12F3NO2S — CID 60705904

IUPAC2,2,2-trifluoroethyl N-[phenyl(thiophen-2-yl)methyl]carbamate
SMILESO=C(NC(c1ccccc1)c1cccs1)OCC(F)(F)F
InChIInChI=1S/C14H12F3NO2S/c15-14(16,17)9-20-13(19)18-12(11-7-4-8-21-11)10-5-2-1-3-6-10/h1-8,12H,9H2,(H,18,19)
InChIKeyIUMVDIJJVZXWQQ-UHFFFAOYSA-N
MW315.32 g/mol
LogP4.13
Rot. Bonds4

About 2,2,2-trifluoroethyl N-[phenyl(thiophen-2-yl)methyl]carbamate

2,2,2-trifluoroethyl N-[phenyl(thiophen-2-yl)methyl]carbamate (PubChem CID 60705904) has the molecular formula C14H12F3NO2S and a molecular weight of 315.32 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[phenyl(thiophen-2-yl)methyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[phenyl(thiophen-2-yl)methyl]carbamate
PubChem CID60705904
Molecular FormulaC14H12F3NO2S
Molecular Weight315.32 g/mol
Exact Mass315.05
IUPAC Name2,2,2-trifluoroethyl N-[phenyl(thiophen-2-yl)methyl]carbamate
SMILESO=C(NC(c1ccccc1)c1cccs1)OCC(F)(F)F
InChIInChI=1S/C14H12F3NO2S/c15-14(16,17)9-20-13(19)18-12(11-7-4-8-21-11)10-5-2-1-3-6-10/h1-8,12H,9H2,(H,18,19)
InChIKeyIUMVDIJJVZXWQQ-UHFFFAOYSA-N
XLogP4.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 54.13
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-[phenyl(thiophen-2-yl)methyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[phenyl(thiophen-2-yl)methyl]carbamate (CID 60705904) is 2,2,2-trifluoroethyl N-[phenyl(thiophen-2-yl)methyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[phenyl(thiophen-2-yl)methyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[phenyl(thiophen-2-yl)methyl]carbamate is O=C(NC(c1ccccc1)c1cccs1)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[phenyl(thiophen-2-yl)methyl]carbamate?
The InChIKey is IUMVDIJJVZXWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2S/c15-14(16,17)9-20-13(19)18-12(11-7-4-8-21-11)10-5-2-1-3-6-10/h1-8,12H,9H2,(H,18,19).
What are the key properties of 2,2,2-trifluoroethyl N-[phenyl(thiophen-2-yl)methyl]carbamate?
2,2,2-trifluoroethyl N-[phenyl(thiophen-2-yl)methyl]carbamate has a molecular weight of 315.32 g/mol, XLogP of 4.13, 4 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-[phenyl(thiophen-2-yl)methyl]carbamate is sourced from PubChem (CID 60705904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).