5-(4-chlorophenyl)-2,3-bis(trifluoromethyl)-1H-pyrrole

C12H6ClF6N — CID 19103181

IUPAC5-(4-chlorophenyl)-2,3-bis(trifluoromethyl)-1H-pyrrole
SMILESFC(F)(F)c1cc(-c2ccc(Cl)cc2)[nH]c1C(F)(F)F
InChIInChI=1S/C12H6ClF6N/c13-7-3-1-6(2-4-7)9-5-8(11(14,15)16)10(20-9)12(17,18)19/h1-5,20H
InChIKeyGCZALKJOOCILPK-UHFFFAOYSA-N
MW313.63 g/mol
LogP5.37
Rot. Bonds1

About 5-(4-chlorophenyl)-2,3-bis(trifluoromethyl)-1H-pyrrole

5-(4-chlorophenyl)-2,3-bis(trifluoromethyl)-1H-pyrrole (PubChem CID 19103181) has the molecular formula C12H6ClF6N and a molecular weight of 313.63 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2,3-bis(trifluoromethyl)-1H-pyrrole.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2,3-bis(trifluoromethyl)-1H-pyrrole
PubChem CID19103181
Molecular FormulaC12H6ClF6N
Molecular Weight313.63 g/mol
Exact Mass313.01
IUPAC Name5-(4-chlorophenyl)-2,3-bis(trifluoromethyl)-1H-pyrrole
SMILESFC(F)(F)c1cc(-c2ccc(Cl)cc2)[nH]c1C(F)(F)F
InChIInChI=1S/C12H6ClF6N/c13-7-3-1-6(2-4-7)9-5-8(11(14,15)16)10(20-9)12(17,18)19/h1-5,20H
InChIKeyGCZALKJOOCILPK-UHFFFAOYSA-N
XLogP5.37
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.63
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2,3-bis(trifluoromethyl)-1H-pyrrole?
The IUPAC name of 5-(4-chlorophenyl)-2,3-bis(trifluoromethyl)-1H-pyrrole (CID 19103181) is 5-(4-chlorophenyl)-2,3-bis(trifluoromethyl)-1H-pyrrole.
What is the SMILES notation for 5-(4-chlorophenyl)-2,3-bis(trifluoromethyl)-1H-pyrrole?
The canonical SMILES for 5-(4-chlorophenyl)-2,3-bis(trifluoromethyl)-1H-pyrrole is FC(F)(F)c1cc(-c2ccc(Cl)cc2)[nH]c1C(F)(F)F.
What is the InChIKey of 5-(4-chlorophenyl)-2,3-bis(trifluoromethyl)-1H-pyrrole?
The InChIKey is GCZALKJOOCILPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF6N/c13-7-3-1-6(2-4-7)9-5-8(11(14,15)16)10(20-9)12(17,18)19/h1-5,20H.
What are the key properties of 5-(4-chlorophenyl)-2,3-bis(trifluoromethyl)-1H-pyrrole?
5-(4-chlorophenyl)-2,3-bis(trifluoromethyl)-1H-pyrrole has a molecular weight of 313.63 g/mol, XLogP of 5.37, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2,3-bis(trifluoromethyl)-1H-pyrrole is sourced from PubChem (CID 19103181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).