1-propan-2-yl-3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole

C9H14F3N — CID 117205459

IUPAC1-propan-2-yl-3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole
SMILESCC(C)N1CC=C(CC(F)(F)F)C1
InChIInChI=1S/C9H14F3N/c1-7(2)13-4-3-8(6-13)5-9(10,11)12/h3,7H,4-6H2,1-2H3
InChIKeyMOKDZSKRKXWIAQ-UHFFFAOYSA-N
MW193.21 g/mol
LogP2.59
Rot. Bonds2

About 1-propan-2-yl-3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole

1-propan-2-yl-3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole (PubChem CID 117205459) has the molecular formula C9H14F3N and a molecular weight of 193.21 g/mol. Its IUPAC name is 1-propan-2-yl-3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole.

Molecular Properties

Compound Name1-propan-2-yl-3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole
PubChem CID117205459
Molecular FormulaC9H14F3N
Molecular Weight193.21 g/mol
Exact Mass193.11
IUPAC Name1-propan-2-yl-3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole
SMILESCC(C)N1CC=C(CC(F)(F)F)C1
InChIInChI=1S/C9H14F3N/c1-7(2)13-4-3-8(6-13)5-9(10,11)12/h3,7H,4-6H2,1-2H3
InChIKeyMOKDZSKRKXWIAQ-UHFFFAOYSA-N
XLogP2.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole?
The IUPAC name of 1-propan-2-yl-3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole (CID 117205459) is 1-propan-2-yl-3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole.
What is the SMILES notation for 1-propan-2-yl-3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole?
The canonical SMILES for 1-propan-2-yl-3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole is CC(C)N1CC=C(CC(F)(F)F)C1.
What is the InChIKey of 1-propan-2-yl-3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole?
The InChIKey is MOKDZSKRKXWIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N/c1-7(2)13-4-3-8(6-13)5-9(10,11)12/h3,7H,4-6H2,1-2H3.
What are the key properties of 1-propan-2-yl-3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole?
1-propan-2-yl-3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole has a molecular weight of 193.21 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole is sourced from PubChem (CID 117205459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).