3,4-bis(ethenyl)-1-(1,1,1-trifluorobutan-2-yl)-2,5-dihydropyrrole

C12H16F3N — CID 178136576

IUPAC3,4-bis(ethenyl)-1-(1,1,1-trifluorobutan-2-yl)-2,5-dihydropyrrole
SMILESC=CC1=C(C=C)CN(C(CC)C(F)(F)F)C1
InChIInChI=1S/C12H16F3N/c1-4-9-7-16(8-10(9)5-2)11(6-3)12(13,14)15/h4-5,11H,1-2,6-8H2,3H3
InChIKeyKWXDLYXMFOHEDR-UHFFFAOYSA-N
MW231.26 g/mol
LogP3.31
Rot. Bonds4

About 3,4-bis(ethenyl)-1-(1,1,1-trifluorobutan-2-yl)-2,5-dihydropyrrole

3,4-bis(ethenyl)-1-(1,1,1-trifluorobutan-2-yl)-2,5-dihydropyrrole (PubChem CID 178136576) has the molecular formula C12H16F3N and a molecular weight of 231.26 g/mol. Its IUPAC name is 3,4-bis(ethenyl)-1-(1,1,1-trifluorobutan-2-yl)-2,5-dihydropyrrole.

Molecular Properties

Compound Name3,4-bis(ethenyl)-1-(1,1,1-trifluorobutan-2-yl)-2,5-dihydropyrrole
PubChem CID178136576
Molecular FormulaC12H16F3N
Molecular Weight231.26 g/mol
Exact Mass231.12
IUPAC Name3,4-bis(ethenyl)-1-(1,1,1-trifluorobutan-2-yl)-2,5-dihydropyrrole
SMILESC=CC1=C(C=C)CN(C(CC)C(F)(F)F)C1
InChIInChI=1S/C12H16F3N/c1-4-9-7-16(8-10(9)5-2)11(6-3)12(13,14)15/h4-5,11H,1-2,6-8H2,3H3
InChIKeyKWXDLYXMFOHEDR-UHFFFAOYSA-N
XLogP3.31
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-ethenyl-N-prop-2-enyl-N-(1,1,1-trifluorobut-3-yn-2-yl)but-2-en-1-amine
CID 91611787
N-(2-fluorobutan-2-yl)-N-(1-fluoroethyl)-2-methylidenebut-3-en-1-amine
CID 134177635
(2E,4E)-6,6-difluoro-N,2,5-trimethyl-N-propan-2-ylhepta-2,4-dien-1-amine;ethane
CID 145011954
(2E,4E)-N-ethyl-N,2-dimethyl-5-(trifluoromethyl)hepta-2,4,6-trien-1-amine
CID 145642964
(3E,5Z)-7-(fluoromethyl)-N,3-dimethyl-N-propylocta-3,5,7-trien-2-amine
CID 146586092
(2R)-4-[(2Z)-2-ethenyl-3-(trifluoromethyl)penta-2,4-dienyl]-1,2-dimethylpiperazine
CID 167054492
(3Z,5Z)-N,3-dimethyl-N-(2,2,2-trifluoroethyl)octa-1,3,5,7-tetraen-4-amine
CID 168983385
(2Z)-2-(1-fluoroethenyl)-N-methyl-N-propan-2-ylpenta-2,4-dien-1-amine
CID 176657757
3,4-Bis(ethenyl)-1-(1,1,1-trifluorobutan-2-yl)-2,5-dihydropyrrole;ethane
CID 178136575
(2E,4E)-6,6-difluoro-N,2,5-trimethyl-N-propan-2-ylhepta-2,4-dien-1-amine
CID 145011955
3-Ethenyl-1-ethyl-4-(1-fluoroethenyl)-2,5-dihydropyrrole
CID 155719567
(2E,4Z)-N,2,5-trimethyl-N-propan-2-ylhepta-2,4,6-trien-1-amine
CID 134254927

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(ethenyl)-1-(1,1,1-trifluorobutan-2-yl)-2,5-dihydropyrrole?
The IUPAC name of 3,4-bis(ethenyl)-1-(1,1,1-trifluorobutan-2-yl)-2,5-dihydropyrrole (CID 178136576) is 3,4-bis(ethenyl)-1-(1,1,1-trifluorobutan-2-yl)-2,5-dihydropyrrole.
What is the SMILES notation for 3,4-bis(ethenyl)-1-(1,1,1-trifluorobutan-2-yl)-2,5-dihydropyrrole?
The canonical SMILES for 3,4-bis(ethenyl)-1-(1,1,1-trifluorobutan-2-yl)-2,5-dihydropyrrole is C=CC1=C(C=C)CN(C(CC)C(F)(F)F)C1.
What is the InChIKey of 3,4-bis(ethenyl)-1-(1,1,1-trifluorobutan-2-yl)-2,5-dihydropyrrole?
The InChIKey is KWXDLYXMFOHEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N/c1-4-9-7-16(8-10(9)5-2)11(6-3)12(13,14)15/h4-5,11H,1-2,6-8H2,3H3.
What are the key properties of 3,4-bis(ethenyl)-1-(1,1,1-trifluorobutan-2-yl)-2,5-dihydropyrrole?
3,4-bis(ethenyl)-1-(1,1,1-trifluorobutan-2-yl)-2,5-dihydropyrrole has a molecular weight of 231.26 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(ethenyl)-1-(1,1,1-trifluorobutan-2-yl)-2,5-dihydropyrrole is sourced from PubChem (CID 178136576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).