1-ethyl-3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole

C8H12F3N — CID 117205458

IUPAC1-ethyl-3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole
SMILESCCN1CC=C(CC(F)(F)F)C1
InChIInChI=1S/C8H12F3N/c1-2-12-4-3-7(6-12)5-8(9,10)11/h3H,2,4-6H2,1H3
InChIKeyMWGCRWAQGKZLRA-UHFFFAOYSA-N
MW179.18 g/mol
LogP2.20
Rot. Bonds2

About 1-ethyl-3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole

1-ethyl-3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole (PubChem CID 117205458) has the molecular formula C8H12F3N and a molecular weight of 179.18 g/mol. Its IUPAC name is 1-ethyl-3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole.

Molecular Properties

Compound Name1-ethyl-3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole
PubChem CID117205458
Molecular FormulaC8H12F3N
Molecular Weight179.18 g/mol
Exact Mass179.09
IUPAC Name1-ethyl-3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole
SMILESCCN1CC=C(CC(F)(F)F)C1
InChIInChI=1S/C8H12F3N/c1-2-12-4-3-7(6-12)5-8(9,10)11/h3H,2,4-6H2,1H3
InChIKeyMWGCRWAQGKZLRA-UHFFFAOYSA-N
XLogP2.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
CID 20612496
4-methyl-1-(trifluoromethyl)-3,6-dihydro-2H-pyridine
CID 68099687
4-methyl-1-(3,3,3-trifluoropropyl)-3,6-dihydro-2H-pyridine
CID 69929361
2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetonitrile
CID 87995250
1-(2-fluoroethyl)-4-methyl-3,6-dihydro-2H-pyridine
CID 88589110
4-methyl-1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine
CID 89078466
4-ethyl-1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine
CID 91452600
1-Methyl-3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole
CID 117205457
3-fluoro-1,4-dimethyl-3,6-dihydro-2H-pyridine
CID 117936380
6,6,6-trifluoro-N,4-dimethyl-N-propylhex-3-en-1-amine
CID 123519237
1-(2,2-difluoroethyl)-4-methyl-3,6-dihydro-2H-pyridine
CID 126994799
1-propan-2-yl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
CID 127668747

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole?
The IUPAC name of 1-ethyl-3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole (CID 117205458) is 1-ethyl-3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole.
What is the SMILES notation for 1-ethyl-3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole?
The canonical SMILES for 1-ethyl-3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole is CCN1CC=C(CC(F)(F)F)C1.
What is the InChIKey of 1-ethyl-3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole?
The InChIKey is MWGCRWAQGKZLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N/c1-2-12-4-3-7(6-12)5-8(9,10)11/h3H,2,4-6H2,1H3.
What are the key properties of 1-ethyl-3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole?
1-ethyl-3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole has a molecular weight of 179.18 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole is sourced from PubChem (CID 117205458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).