2-[[1-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]tetrazol-5-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C16H23F3N6 — CID 162589988

IUPAC2-[[1-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]tetrazol-5-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESC/C(=C\C=C(/C)C(F)(F)F)n1nnnc1CN1CCN2CCCC2C1
InChIInChI=1S/C16H23F3N6/c1-12(16(17,18)19)5-6-13(2)25-15(20-21-22-25)11-23-8-9-24-7-3-4-14(24)10-23/h5-6,14H,3-4,7-11H2,1-2H3/b12-5+,13-6+
InChIKeyAEDSIAOSCGSNFL-BYDSPXIWSA-N
MW356.40 g/mol
LogP2.32
Rot. Bonds4

About 2-[[1-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]tetrazol-5-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

2-[[1-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]tetrazol-5-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 162589988) has the molecular formula C16H23F3N6 and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-[[1-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]tetrazol-5-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name2-[[1-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]tetrazol-5-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID162589988
Molecular FormulaC16H23F3N6
Molecular Weight356.40 g/mol
Exact Mass356.19
IUPAC Name2-[[1-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]tetrazol-5-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESC/C(=C\C=C(/C)C(F)(F)F)n1nnnc1CN1CCN2CCCC2C1
InChIInChI=1S/C16H23F3N6/c1-12(16(17,18)19)5-6-13(2)25-15(20-21-22-25)11-23-8-9-24-7-3-4-14(24)10-23/h5-6,14H,3-4,7-11H2,1-2H3/b12-5+,13-6+
InChIKeyAEDSIAOSCGSNFL-BYDSPXIWSA-N
XLogP2.32
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[1-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]tetrazol-5-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine with MolForge

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Related Compounds

1-[(1-tert-butyltetrazol-5-yl)methyl]-4-cyclopentylpiperazine
CID 655281
1-[(1-tert-butyltetrazol-5-yl)methyl]-4-cyclohexylpiperazine
CID 3408909
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)pentan-3-ol
CID 115919450
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-5-chlorothiadiazole
CID 112734077
2-(pyridin-4-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79006299
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-N-ethyl-1,3,4-thiadiazol-2-amine
CID 80609055
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylpropan-2-amine
CID 79942935
(8aR)-2-[(2-propan-2-ylpyrimidin-5-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 99937780
(8aS)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 124755288
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-5-chlorothiadiazole
CID 115824241
2-(2-chloroethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;dihydrochloride
CID 159084845
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-methylmethanamine
CID 116999372

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]tetrazol-5-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 2-[[1-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]tetrazol-5-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 162589988) is 2-[[1-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]tetrazol-5-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for 2-[[1-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]tetrazol-5-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 2-[[1-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]tetrazol-5-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is C/C(=C\C=C(/C)C(F)(F)F)n1nnnc1CN1CCN2CCCC2C1.
What is the InChIKey of 2-[[1-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]tetrazol-5-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is AEDSIAOSCGSNFL-BYDSPXIWSA-N. The full InChI is InChI=1S/C16H23F3N6/c1-12(16(17,18)19)5-6-13(2)25-15(20-21-22-25)11-23-8-9-24-7-3-4-14(24)10-23/h5-6,14H,3-4,7-11H2,1-2H3/b12-5+,13-6+.
What are the key properties of 2-[[1-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]tetrazol-5-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
2-[[1-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]tetrazol-5-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 356.40 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]tetrazol-5-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 162589988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).