acetylene;1-fluoro-3-methylbenzene;2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C16H22FN — CID 144622037

IUPACacetylene;1-fluoro-3-methylbenzene;2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESC#C.C1CC2CCCN2C1.Cc1cccc(F)c1
InChIInChI=1S/C7H7F.C7H13N.C2H2/c1-6-3-2-4-7(8)5-6;1-3-7-4-2-6-8(7)5-1;1-2/h2-5H,1H3;7H,1-6H2;1-2H
InChIKeyLVBOHVPJJPVWNN-UHFFFAOYSA-N
MW247.36 g/mol
LogP3.63
Rot. Bonds

About acetylene;1-fluoro-3-methylbenzene;2,3,5,6,7,8-hexahydro-1H-pyrrolizine

acetylene;1-fluoro-3-methylbenzene;2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 144622037) has the molecular formula C16H22FN and a molecular weight of 247.36 g/mol. Its IUPAC name is acetylene;1-fluoro-3-methylbenzene;2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

Compound Nameacetylene;1-fluoro-3-methylbenzene;2,3,5,6,7,8-hexahydro-1H-pyrrolizine
PubChem CID144622037
Molecular FormulaC16H22FN
Molecular Weight247.36 g/mol
Exact Mass247.17
IUPAC Nameacetylene;1-fluoro-3-methylbenzene;2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESC#C.C1CC2CCCN2C1.Cc1cccc(F)c1
InChIInChI=1S/C7H7F.C7H13N.C2H2/c1-6-3-2-4-7(8)5-6;1-3-7-4-2-6-8(7)5-1;1-2/h2-5H,1H3;7H,1-6H2;1-2H
InChIKeyLVBOHVPJJPVWNN-UHFFFAOYSA-N
XLogP3.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,4-dimethylcyclohexane;1-fluoro-3-methylbenzene
CID 143126796
2-(3-methylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930620
ethane;1-fluoro-3-methylbenzene
CID 123790085
2-[1-(3-fluorophenyl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 78986500
3-[(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-5-fluoro-1-(3-methylphenyl)indole
CID 20666237
sodium;1-fluoro-3-methylbenzene;hydride
CID 174603883
1-cycloheptyl-4-(3-methylphenyl)sulfonylpiperazine
CID 113074976
(4-cyclopentylpiperazin-1-yl)-(3-fluorophenyl)methanone
CID 764831
(3-fluorophenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 110868479
(4-cycloheptylpiperazin-1-yl)-(3-fluorophenyl)methanone
CID 828765
1-cyclopentyl-4-(2,4-dimethylphenyl)piperidine
CID 145201181
cyclopropanecarboxylic acid;1-fluoro-3-methylbenzene
CID 144506974

Frequently Asked Questions

What is the IUPAC name of acetylene;1-fluoro-3-methylbenzene;2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The IUPAC name of acetylene;1-fluoro-3-methylbenzene;2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 144622037) is acetylene;1-fluoro-3-methylbenzene;2,3,5,6,7,8-hexahydro-1H-pyrrolizine.
What is the SMILES notation for acetylene;1-fluoro-3-methylbenzene;2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The canonical SMILES for acetylene;1-fluoro-3-methylbenzene;2,3,5,6,7,8-hexahydro-1H-pyrrolizine is C#C.C1CC2CCCN2C1.Cc1cccc(F)c1.
What is the InChIKey of acetylene;1-fluoro-3-methylbenzene;2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The InChIKey is LVBOHVPJJPVWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F.C7H13N.C2H2/c1-6-3-2-4-7(8)5-6;1-3-7-4-2-6-8(7)5-1;1-2/h2-5H,1H3;7H,1-6H2;1-2H.
What are the key properties of acetylene;1-fluoro-3-methylbenzene;2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
acetylene;1-fluoro-3-methylbenzene;2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 247.36 g/mol, XLogP of 3.63, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;1-fluoro-3-methylbenzene;2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 144622037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).