1-[1-(2-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)ethenyl]-4-methylpiperazine

C15H21FN2 — CID 170343762

IUPAC1-[1-(2-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)ethenyl]-4-methylpiperazine
SMILESC=C(C1=C(F)CC=CC(C)=C1)N1CCN(C)CC1
InChIInChI=1S/C15H21FN2/c1-12-5-4-6-15(16)14(11-12)13(2)18-9-7-17(3)8-10-18/h4-5,11H,2,6-10H2,1,3H3
InChIKeyKJQIYHZTEBAIIY-UHFFFAOYSA-N
MW248.34 g/mol
LogP2.88
Rot. Bonds2

About 1-[1-(2-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)ethenyl]-4-methylpiperazine

1-[1-(2-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)ethenyl]-4-methylpiperazine (PubChem CID 170343762) has the molecular formula C15H21FN2 and a molecular weight of 248.34 g/mol. Its IUPAC name is 1-[1-(2-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)ethenyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[1-(2-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)ethenyl]-4-methylpiperazine
PubChem CID170343762
Molecular FormulaC15H21FN2
Molecular Weight248.34 g/mol
Exact Mass248.17
IUPAC Name1-[1-(2-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)ethenyl]-4-methylpiperazine
SMILESC=C(C1=C(F)CC=CC(C)=C1)N1CCN(C)CC1
InChIInChI=1S/C15H21FN2/c1-12-5-4-6-15(16)14(11-12)13(2)18-9-7-17(3)8-10-18/h4-5,11H,2,6-10H2,1,3H3
InChIKeyKJQIYHZTEBAIIY-UHFFFAOYSA-N
XLogP2.88
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-(3,5-difluoro-3-methylcyclohexa-1,5-dien-1-yl)-2,4-dimethylpiperazine
CID 69939424
2-[4-[(3E,5Z)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]piperazin-1-yl]ethanamine
CID 88903206
(3E,5Z)-1-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine
CID 90140855
2-N-(2-fluoroethyl)-2-N-hexa-3,5-dien-3-yl-6-N,6-N,3-trimethylhepta-1,3,5-triene-2,6-diamine
CID 123501893
1-Methyl-4-[2-(1,1,1-trifluoropropan-2-ylidene)pent-3-enyl]piperazine
CID 123611666
N-ethyl-N,N'-dimethyl-N'-[5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]ethane-1,2-diamine
CID 123968478
1-[(2Z)-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienyl]-4-methylpiperazine
CID 129043271
2-methyl-1-propan-2-yl-4-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-2-yl]piperazine
CID 129260193
1-(4-Fluorocyclohexa-1,5-dien-1-yl)-4-propan-2-ylpiperazine
CID 129260203
1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]piperazine
CID 130350914
1-[(3Z)-3-(2,3-dihydropyrrol-1-yl)-4-methylhexa-1,3-dien-2-yl]-4-(2,2,2-trifluoroethyl)piperazine
CID 134340833
4-(4-Ethylpiperazin-1-yl)-4-fluorocyclohexa-1,5-dien-1-amine
CID 140764211

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)ethenyl]-4-methylpiperazine?
The IUPAC name of 1-[1-(2-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)ethenyl]-4-methylpiperazine (CID 170343762) is 1-[1-(2-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)ethenyl]-4-methylpiperazine.
What is the SMILES notation for 1-[1-(2-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)ethenyl]-4-methylpiperazine?
The canonical SMILES for 1-[1-(2-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)ethenyl]-4-methylpiperazine is C=C(C1=C(F)CC=CC(C)=C1)N1CCN(C)CC1.
What is the InChIKey of 1-[1-(2-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)ethenyl]-4-methylpiperazine?
The InChIKey is KJQIYHZTEBAIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2/c1-12-5-4-6-15(16)14(11-12)13(2)18-9-7-17(3)8-10-18/h4-5,11H,2,6-10H2,1,3H3.
What are the key properties of 1-[1-(2-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)ethenyl]-4-methylpiperazine?
1-[1-(2-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)ethenyl]-4-methylpiperazine has a molecular weight of 248.34 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)ethenyl]-4-methylpiperazine is sourced from PubChem (CID 170343762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).