4-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-1,2-dimethylpiperazine

C14H21FN2 — CID 142829516

IUPAC4-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-1,2-dimethylpiperazine
SMILESCC1CN(CC2=CCC=CC(F)=C2)CCN1C
InChIInChI=1S/C14H21FN2/c1-12-10-17(8-7-16(12)2)11-13-5-3-4-6-14(15)9-13/h4-6,9,12H,3,7-8,10-11H2,1-2H3
InChIKeySUBXNDSOBLIWIX-UHFFFAOYSA-N
MW236.33 g/mol
LogP2.36
Rot. Bonds2

About 4-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-1,2-dimethylpiperazine

4-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-1,2-dimethylpiperazine (PubChem CID 142829516) has the molecular formula C14H21FN2 and a molecular weight of 236.33 g/mol. Its IUPAC name is 4-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-1,2-dimethylpiperazine.

Molecular Properties

Compound Name4-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-1,2-dimethylpiperazine
PubChem CID142829516
Molecular FormulaC14H21FN2
Molecular Weight236.33 g/mol
Exact Mass236.17
IUPAC Name4-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-1,2-dimethylpiperazine
SMILESCC1CN(CC2=CCC=CC(F)=C2)CCN1C
InChIInChI=1S/C14H21FN2/c1-12-10-17(8-7-16(12)2)11-13-5-3-4-6-14(15)9-13/h4-6,9,12H,3,7-8,10-11H2,1-2H3
InChIKeySUBXNDSOBLIWIX-UHFFFAOYSA-N
XLogP2.36
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2Z)-2-ethenyl-5-methyl-3-(trifluoromethyl)hexa-2,4-dienyl]-3-methylpiperazine
CID 88878018
1-[2-Ethylidene-3-(trifluoromethyl)pent-3-enyl]-4-methylpiperazine
CID 123401847
1-Methyl-4-[2-(1,1,1-trifluoropropan-2-ylidene)pent-3-enyl]piperazine
CID 123611666
1-[2-(3,3-Difluorobutan-2-ylidene)hex-3-enyl]-4-ethylpiperazine
CID 123900297
1-Methyl-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazine
CID 123945212
1-Methyl-4-[2-(3,3,3-trifluoroprop-1-en-2-yl)but-2-enyl]piperazine
CID 123958710
1-Methyl-4-[2-(3,3,3-trifluoroprop-1-en-2-yl)penta-2,4-dienyl]piperazine
CID 124021711
1-[(2Z)-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienyl]-4-methylpiperazine
CID 129043271
1-(4-Fluorocyclohexa-2,4-dien-1-yl)-4-methylpiperazine
CID 129209135
1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]piperazine
CID 130350914
N'-[(Z)-2-ethenyl-3-fluoropent-2-enyl]-N,N'-diethyl-N-methylethane-1,2-diamine
CID 139566303
1-[(3Z,5Z)-3,7-difluoroocta-1,3,5-trien-4-yl]-4-propylpiperazine
CID 142099569

Frequently Asked Questions

What is the IUPAC name of 4-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-1,2-dimethylpiperazine?
The IUPAC name of 4-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-1,2-dimethylpiperazine (CID 142829516) is 4-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-1,2-dimethylpiperazine.
What is the SMILES notation for 4-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-1,2-dimethylpiperazine?
The canonical SMILES for 4-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-1,2-dimethylpiperazine is CC1CN(CC2=CCC=CC(F)=C2)CCN1C.
What is the InChIKey of 4-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-1,2-dimethylpiperazine?
The InChIKey is SUBXNDSOBLIWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2/c1-12-10-17(8-7-16(12)2)11-13-5-3-4-6-14(15)9-13/h4-6,9,12H,3,7-8,10-11H2,1-2H3.
What are the key properties of 4-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-1,2-dimethylpiperazine?
4-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-1,2-dimethylpiperazine has a molecular weight of 236.33 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-1,2-dimethylpiperazine is sourced from PubChem (CID 142829516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).