2-methyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile

C7H5F3N2 — CID 15314672

IUPAC2-methyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
SMILESCc1[nH]c(C(F)(F)F)cc1C#N
InChIInChI=1S/C7H5F3N2/c1-4-5(3-11)2-6(12-4)7(8,9)10/h2,12H,1H3
InChIKeyHHJUGEDHPDJBBO-UHFFFAOYSA-N
MW174.12 g/mol
LogP2.21
Rot. Bonds

About 2-methyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile

2-methyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile (PubChem CID 15314672) has the molecular formula C7H5F3N2 and a molecular weight of 174.12 g/mol. Its IUPAC name is 2-methyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-methyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
PubChem CID15314672
Molecular FormulaC7H5F3N2
Molecular Weight174.12 g/mol
Exact Mass174.04
IUPAC Name2-methyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
SMILESCc1[nH]c(C(F)(F)F)cc1C#N
InChIInChI=1S/C7H5F3N2/c1-4-5(3-11)2-6(12-4)7(8,9)10/h2,12H,1H3
InChIKeyHHJUGEDHPDJBBO-UHFFFAOYSA-N
XLogP2.21
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.12
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
The IUPAC name of 2-methyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile (CID 15314672) is 2-methyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 2-methyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 2-methyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile is Cc1[nH]c(C(F)(F)F)cc1C#N.
What is the InChIKey of 2-methyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
The InChIKey is HHJUGEDHPDJBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2/c1-4-5(3-11)2-6(12-4)7(8,9)10/h2,12H,1H3.
What are the key properties of 2-methyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
2-methyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile has a molecular weight of 174.12 g/mol, XLogP of 2.21, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 15314672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).