2-[phenyl-[2-(trifluoromethyl)oxiran-2-yl]methyl]-1H-pyrrole

C14H12F3NO — CID 57232270

IUPAC2-[phenyl-[2-(trifluoromethyl)oxiran-2-yl]methyl]-1H-pyrrole
SMILESFC(F)(F)C1(C(c2ccccc2)c2ccc[nH]2)CO1
InChIInChI=1S/C14H12F3NO/c15-14(16,17)13(9-19-13)12(11-7-4-8-18-11)10-5-2-1-3-6-10/h1-8,12,18H,9H2
InChIKeyHTQNXNLAGHDCKT-UHFFFAOYSA-N
MW267.25 g/mol
LogP3.48
Rot. Bonds3

About 2-[phenyl-[2-(trifluoromethyl)oxiran-2-yl]methyl]-1H-pyrrole

2-[phenyl-[2-(trifluoromethyl)oxiran-2-yl]methyl]-1H-pyrrole (PubChem CID 57232270) has the molecular formula C14H12F3NO and a molecular weight of 267.25 g/mol. Its IUPAC name is 2-[phenyl-[2-(trifluoromethyl)oxiran-2-yl]methyl]-1H-pyrrole.

Molecular Properties

Compound Name2-[phenyl-[2-(trifluoromethyl)oxiran-2-yl]methyl]-1H-pyrrole
PubChem CID57232270
Molecular FormulaC14H12F3NO
Molecular Weight267.25 g/mol
Exact Mass267.09
IUPAC Name2-[phenyl-[2-(trifluoromethyl)oxiran-2-yl]methyl]-1H-pyrrole
SMILESFC(F)(F)C1(C(c2ccccc2)c2ccc[nH]2)CO1
InChIInChI=1S/C14H12F3NO/c15-14(16,17)13(9-19-13)12(11-7-4-8-18-11)10-5-2-1-3-6-10/h1-8,12,18H,9H2
InChIKeyHTQNXNLAGHDCKT-UHFFFAOYSA-N
XLogP3.48
TPSA28.32 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[phenyl-[2-(trifluoromethyl)oxiran-2-yl]methyl]-1H-pyrrole?
The IUPAC name of 2-[phenyl-[2-(trifluoromethyl)oxiran-2-yl]methyl]-1H-pyrrole (CID 57232270) is 2-[phenyl-[2-(trifluoromethyl)oxiran-2-yl]methyl]-1H-pyrrole.
What is the SMILES notation for 2-[phenyl-[2-(trifluoromethyl)oxiran-2-yl]methyl]-1H-pyrrole?
The canonical SMILES for 2-[phenyl-[2-(trifluoromethyl)oxiran-2-yl]methyl]-1H-pyrrole is FC(F)(F)C1(C(c2ccccc2)c2ccc[nH]2)CO1.
What is the InChIKey of 2-[phenyl-[2-(trifluoromethyl)oxiran-2-yl]methyl]-1H-pyrrole?
The InChIKey is HTQNXNLAGHDCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO/c15-14(16,17)13(9-19-13)12(11-7-4-8-18-11)10-5-2-1-3-6-10/h1-8,12,18H,9H2.
What are the key properties of 2-[phenyl-[2-(trifluoromethyl)oxiran-2-yl]methyl]-1H-pyrrole?
2-[phenyl-[2-(trifluoromethyl)oxiran-2-yl]methyl]-1H-pyrrole has a molecular weight of 267.25 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[phenyl-[2-(trifluoromethyl)oxiran-2-yl]methyl]-1H-pyrrole is sourced from PubChem (CID 57232270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).