4-bromo-1-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carbonitrile

C14H10BrF3N2 — CID 90034426

IUPAC4-bromo-1-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carbonitrile
SMILESCCc1ccc(C(F)(F)F)cc1-n1cc(Br)cc1C#N
InChIInChI=1S/C14H10BrF3N2/c1-2-9-3-4-10(14(16,17)18)5-13(9)20-8-11(15)6-12(20)7-19/h3-6,8H,2H2,1H3
InChIKeyOTNCLKVFAAYVBB-UHFFFAOYSA-N
MW343.15 g/mol
LogP4.69
Rot. Bonds2

About 4-bromo-1-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carbonitrile

4-bromo-1-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carbonitrile (PubChem CID 90034426) has the molecular formula C14H10BrF3N2 and a molecular weight of 343.15 g/mol. Its IUPAC name is 4-bromo-1-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-bromo-1-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carbonitrile
PubChem CID90034426
Molecular FormulaC14H10BrF3N2
Molecular Weight343.15 g/mol
Exact Mass342.00
IUPAC Name4-bromo-1-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carbonitrile
SMILESCCc1ccc(C(F)(F)F)cc1-n1cc(Br)cc1C#N
InChIInChI=1S/C14H10BrF3N2/c1-2-9-3-4-10(14(16,17)18)5-13(9)20-8-11(15)6-12(20)7-19/h3-6,8H,2H2,1H3
InChIKeyOTNCLKVFAAYVBB-UHFFFAOYSA-N
XLogP4.69
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.15
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carbonitrile?
The IUPAC name of 4-bromo-1-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carbonitrile (CID 90034426) is 4-bromo-1-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 4-bromo-1-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carbonitrile?
The canonical SMILES for 4-bromo-1-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carbonitrile is CCc1ccc(C(F)(F)F)cc1-n1cc(Br)cc1C#N.
What is the InChIKey of 4-bromo-1-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carbonitrile?
The InChIKey is OTNCLKVFAAYVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF3N2/c1-2-9-3-4-10(14(16,17)18)5-13(9)20-8-11(15)6-12(20)7-19/h3-6,8H,2H2,1H3.
What are the key properties of 4-bromo-1-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carbonitrile?
4-bromo-1-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carbonitrile has a molecular weight of 343.15 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 90034426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).