2-[[2-chloro-6-(trifluoromethyl)phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole

C16H12ClF3N2 — CID 171371945

IUPAC2-[[2-chloro-6-(trifluoromethyl)phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole
SMILESFC(F)(F)c1cccc(Cl)c1C(c1ccc[nH]1)c1ccc[nH]1
InChIInChI=1S/C16H12ClF3N2/c17-11-5-1-4-10(16(18,19)20)14(11)15(12-6-2-8-21-12)13-7-3-9-22-13/h1-9,15,21-22H
InChIKeyKVHAFSMUWOMBAR-UHFFFAOYSA-N
MW324.73 g/mol
LogP5.20
Rot. Bonds3

About 2-[[2-chloro-6-(trifluoromethyl)phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole

2-[[2-chloro-6-(trifluoromethyl)phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole (PubChem CID 171371945) has the molecular formula C16H12ClF3N2 and a molecular weight of 324.73 g/mol. Its IUPAC name is 2-[[2-chloro-6-(trifluoromethyl)phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole.

Molecular Properties

Compound Name2-[[2-chloro-6-(trifluoromethyl)phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole
PubChem CID171371945
Molecular FormulaC16H12ClF3N2
Molecular Weight324.73 g/mol
Exact Mass324.06
IUPAC Name2-[[2-chloro-6-(trifluoromethyl)phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole
SMILESFC(F)(F)c1cccc(Cl)c1C(c1ccc[nH]1)c1ccc[nH]1
InChIInChI=1S/C16H12ClF3N2/c17-11-5-1-4-10(16(18,19)20)14(11)15(12-6-2-8-21-12)13-7-3-9-22-13/h1-9,15,21-22H
InChIKeyKVHAFSMUWOMBAR-UHFFFAOYSA-N
XLogP5.20
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.73
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-6-(trifluoromethyl)phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole?
The IUPAC name of 2-[[2-chloro-6-(trifluoromethyl)phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole (CID 171371945) is 2-[[2-chloro-6-(trifluoromethyl)phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole.
What is the SMILES notation for 2-[[2-chloro-6-(trifluoromethyl)phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole?
The canonical SMILES for 2-[[2-chloro-6-(trifluoromethyl)phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole is FC(F)(F)c1cccc(Cl)c1C(c1ccc[nH]1)c1ccc[nH]1.
What is the InChIKey of 2-[[2-chloro-6-(trifluoromethyl)phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole?
The InChIKey is KVHAFSMUWOMBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2/c17-11-5-1-4-10(16(18,19)20)14(11)15(12-6-2-8-21-12)13-7-3-9-22-13/h1-9,15,21-22H.
What are the key properties of 2-[[2-chloro-6-(trifluoromethyl)phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole?
2-[[2-chloro-6-(trifluoromethyl)phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole has a molecular weight of 324.73 g/mol, XLogP of 5.20, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-6-(trifluoromethyl)phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole is sourced from PubChem (CID 171371945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).