2-amino-4,5-dimethyl-1-(3,3,3-trifluoropropyl)pyrrole-3-carbonitrile

C10H12F3N3 — CID 63226910

IUPAC2-amino-4,5-dimethyl-1-(3,3,3-trifluoropropyl)pyrrole-3-carbonitrile
SMILESCc1c(C#N)c(N)n(CCC(F)(F)F)c1C
InChIInChI=1S/C10H12F3N3/c1-6-7(2)16(4-3-10(11,12)13)9(15)8(6)5-14/h3-4,15H2,1-2H3
InChIKeyMBNGFDJJCJCCRX-UHFFFAOYSA-N
MW231.22 g/mol
LogP2.51
Rot. Bonds2

About 2-amino-4,5-dimethyl-1-(3,3,3-trifluoropropyl)pyrrole-3-carbonitrile

2-amino-4,5-dimethyl-1-(3,3,3-trifluoropropyl)pyrrole-3-carbonitrile (PubChem CID 63226910) has the molecular formula C10H12F3N3 and a molecular weight of 231.22 g/mol. Its IUPAC name is 2-amino-4,5-dimethyl-1-(3,3,3-trifluoropropyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4,5-dimethyl-1-(3,3,3-trifluoropropyl)pyrrole-3-carbonitrile
PubChem CID63226910
Molecular FormulaC10H12F3N3
Molecular Weight231.22 g/mol
Exact Mass231.10
IUPAC Name2-amino-4,5-dimethyl-1-(3,3,3-trifluoropropyl)pyrrole-3-carbonitrile
SMILESCc1c(C#N)c(N)n(CCC(F)(F)F)c1C
InChIInChI=1S/C10H12F3N3/c1-6-7(2)16(4-3-10(11,12)13)9(15)8(6)5-14/h3-4,15H2,1-2H3
InChIKeyMBNGFDJJCJCCRX-UHFFFAOYSA-N
XLogP2.51
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5-dimethyl-1-(3,3,3-trifluoropropyl)pyrrole-3-carbonitrile?
The IUPAC name of 2-amino-4,5-dimethyl-1-(3,3,3-trifluoropropyl)pyrrole-3-carbonitrile (CID 63226910) is 2-amino-4,5-dimethyl-1-(3,3,3-trifluoropropyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 2-amino-4,5-dimethyl-1-(3,3,3-trifluoropropyl)pyrrole-3-carbonitrile?
The canonical SMILES for 2-amino-4,5-dimethyl-1-(3,3,3-trifluoropropyl)pyrrole-3-carbonitrile is Cc1c(C#N)c(N)n(CCC(F)(F)F)c1C.
What is the InChIKey of 2-amino-4,5-dimethyl-1-(3,3,3-trifluoropropyl)pyrrole-3-carbonitrile?
The InChIKey is MBNGFDJJCJCCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3/c1-6-7(2)16(4-3-10(11,12)13)9(15)8(6)5-14/h3-4,15H2,1-2H3.
What are the key properties of 2-amino-4,5-dimethyl-1-(3,3,3-trifluoropropyl)pyrrole-3-carbonitrile?
2-amino-4,5-dimethyl-1-(3,3,3-trifluoropropyl)pyrrole-3-carbonitrile has a molecular weight of 231.22 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5-dimethyl-1-(3,3,3-trifluoropropyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 63226910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).