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

C9H11F3N2O2 — CID 103713773

IUPAC2,2,2-trifluoroethyl N-[(1-methylpyrrol-2-yl)methyl]carbamate
SMILESCn1cccc1CNC(=O)OCC(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-14-4-2-3-7(14)5-13-8(15)16-6-9(10,11)12/h2-4H,5-6H2,1H3,(H,13,15)
InChIKeyVXBZMUZIBRCPMQ-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.81
Rot. Bonds3

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

2,2,2-trifluoroethyl N-[(1-methylpyrrol-2-yl)methyl]carbamate (PubChem CID 103713773) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[(1-methylpyrrol-2-yl)methyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[(1-methylpyrrol-2-yl)methyl]carbamate
PubChem CID103713773
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name2,2,2-trifluoroethyl N-[(1-methylpyrrol-2-yl)methyl]carbamate
SMILESCn1cccc1CNC(=O)OCC(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-14-4-2-3-7(14)5-13-8(15)16-6-9(10,11)12/h2-4H,5-6H2,1H3,(H,13,15)
InChIKeyVXBZMUZIBRCPMQ-UHFFFAOYSA-N
XLogP1.81
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.81
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-[(1-methylpyrrol-2-yl)methyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[(1-methylpyrrol-2-yl)methyl]carbamate (CID 103713773) is 2,2,2-trifluoroethyl N-[(1-methylpyrrol-2-yl)methyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[(1-methylpyrrol-2-yl)methyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[(1-methylpyrrol-2-yl)methyl]carbamate is Cn1cccc1CNC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[(1-methylpyrrol-2-yl)methyl]carbamate?
The InChIKey is VXBZMUZIBRCPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-14-4-2-3-7(14)5-13-8(15)16-6-9(10,11)12/h2-4H,5-6H2,1H3,(H,13,15).
What are the key properties of 2,2,2-trifluoroethyl N-[(1-methylpyrrol-2-yl)methyl]carbamate?
2,2,2-trifluoroethyl N-[(1-methylpyrrol-2-yl)methyl]carbamate has a molecular weight of 236.19 g/mol, XLogP of 1.81, 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-[(1-methylpyrrol-2-yl)methyl]carbamate is sourced from PubChem (CID 103713773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).