2,2,2-trifluoroethyl N-[(1-methylpyrazol-4-yl)methyl]carbamate

C8H10F3N3O2 — CID 61357223

IUPAC2,2,2-trifluoroethyl N-[(1-methylpyrazol-4-yl)methyl]carbamate
SMILESCn1cc(CNC(=O)OCC(F)(F)F)cn1
InChIInChI=1S/C8H10F3N3O2/c1-14-4-6(3-13-14)2-12-7(15)16-5-8(9,10)11/h3-4H,2,5H2,1H3,(H,12,15)
InChIKeyVHDABLVOGPQCOK-UHFFFAOYSA-N
MW237.18 g/mol
LogP1.21
Rot. Bonds3

About 2,2,2-trifluoroethyl N-[(1-methylpyrazol-4-yl)methyl]carbamate

2,2,2-trifluoroethyl N-[(1-methylpyrazol-4-yl)methyl]carbamate (PubChem CID 61357223) has the molecular formula C8H10F3N3O2 and a molecular weight of 237.18 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[(1-methylpyrazol-4-yl)methyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[(1-methylpyrazol-4-yl)methyl]carbamate
PubChem CID61357223
Molecular FormulaC8H10F3N3O2
Molecular Weight237.18 g/mol
Exact Mass237.07
IUPAC Name2,2,2-trifluoroethyl N-[(1-methylpyrazol-4-yl)methyl]carbamate
SMILESCn1cc(CNC(=O)OCC(F)(F)F)cn1
InChIInChI=1S/C8H10F3N3O2/c1-14-4-6(3-13-14)2-12-7(15)16-5-8(9,10)11/h3-4H,2,5H2,1H3,(H,12,15)
InChIKeyVHDABLVOGPQCOK-UHFFFAOYSA-N
XLogP1.21
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[(1-methylpyrazol-4-yl)methyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[(1-methylpyrazol-4-yl)methyl]carbamate (CID 61357223) is 2,2,2-trifluoroethyl N-[(1-methylpyrazol-4-yl)methyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[(1-methylpyrazol-4-yl)methyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[(1-methylpyrazol-4-yl)methyl]carbamate is Cn1cc(CNC(=O)OCC(F)(F)F)cn1.
What is the InChIKey of 2,2,2-trifluoroethyl N-[(1-methylpyrazol-4-yl)methyl]carbamate?
The InChIKey is VHDABLVOGPQCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2/c1-14-4-6(3-13-14)2-12-7(15)16-5-8(9,10)11/h3-4H,2,5H2,1H3,(H,12,15).
What are the key properties of 2,2,2-trifluoroethyl N-[(1-methylpyrazol-4-yl)methyl]carbamate?
2,2,2-trifluoroethyl N-[(1-methylpyrazol-4-yl)methyl]carbamate has a molecular weight of 237.18 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[(1-methylpyrazol-4-yl)methyl]carbamate is sourced from PubChem (CID 61357223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).