1-[4-(4,4-difluorocyclohexa-1,5-dien-1-yl)-1-methylpiperazin-2-yl]ethanamine

C13H21F2N3 — CID 141052870

IUPAC1-[4-(4,4-difluorocyclohexa-1,5-dien-1-yl)-1-methylpiperazin-2-yl]ethanamine
SMILESCC(N)C1CN(C2=CCC(F)(F)C=C2)CCN1C
InChIInChI=1S/C13H21F2N3/c1-10(16)12-9-18(8-7-17(12)2)11-3-5-13(14,15)6-4-11/h3-5,10,12H,6-9,16H2,1-2H3
InChIKeyAFUDNXHKNCQVLN-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.43
Rot. Bonds2

About 1-[4-(4,4-difluorocyclohexa-1,5-dien-1-yl)-1-methylpiperazin-2-yl]ethanamine

1-[4-(4,4-difluorocyclohexa-1,5-dien-1-yl)-1-methylpiperazin-2-yl]ethanamine (PubChem CID 141052870) has the molecular formula C13H21F2N3 and a molecular weight of 257.33 g/mol. Its IUPAC name is 1-[4-(4,4-difluorocyclohexa-1,5-dien-1-yl)-1-methylpiperazin-2-yl]ethanamine.

Molecular Properties

Compound Name1-[4-(4,4-difluorocyclohexa-1,5-dien-1-yl)-1-methylpiperazin-2-yl]ethanamine
PubChem CID141052870
Molecular FormulaC13H21F2N3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name1-[4-(4,4-difluorocyclohexa-1,5-dien-1-yl)-1-methylpiperazin-2-yl]ethanamine
SMILESCC(N)C1CN(C2=CCC(F)(F)C=C2)CCN1C
InChIInChI=1S/C13H21F2N3/c1-10(16)12-9-18(8-7-17(12)2)11-3-5-13(14,15)6-4-11/h3-5,10,12H,6-9,16H2,1-2H3
InChIKeyAFUDNXHKNCQVLN-UHFFFAOYSA-N
XLogP1.43
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-(4,4-difluorocyclohexa-1,5-dien-1-yl)-1-methylpiperazin-2-yl]ethanamine with MolForge

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Related Compounds

N-methyltetrahydroquinoxaline
CID 129794484
1-(5,5,6,6-Tetrafluorocyclohexa-1,3-dien-1-yl)piperazine
CID 87668495
2-[4-[(3E,5Z)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]piperazin-1-yl]ethanamine
CID 88903206
(1S)-3-fluoro-4-(3-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine
CID 89473881
3-Fluoro-4-(3-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine
CID 89473979
(3E,5Z)-1-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine
CID 90140855
4-[(4-Methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
CID 90224007
1-(3,5-Difluorocyclohexa-1,3-dien-1-yl)piperazine
CID 91293090
6-(4-Ethylpiperazin-1-yl)-6-fluorocyclohexa-2,4-dien-1-amine
CID 118296270
4-[4-[2-(Dimethylamino)ethyl]piperazin-1-yl]-5-fluorocyclohexa-2,4-dien-1-amine
CID 123637709
4-(4-Ethylpiperazin-1-yl)-4-fluorocyclohexa-1,5-dien-1-amine
CID 140764211
4-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]cyclohexa-1,5-dien-1-amine
CID 141950109

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,4-difluorocyclohexa-1,5-dien-1-yl)-1-methylpiperazin-2-yl]ethanamine?
The IUPAC name of 1-[4-(4,4-difluorocyclohexa-1,5-dien-1-yl)-1-methylpiperazin-2-yl]ethanamine (CID 141052870) is 1-[4-(4,4-difluorocyclohexa-1,5-dien-1-yl)-1-methylpiperazin-2-yl]ethanamine.
What is the SMILES notation for 1-[4-(4,4-difluorocyclohexa-1,5-dien-1-yl)-1-methylpiperazin-2-yl]ethanamine?
The canonical SMILES for 1-[4-(4,4-difluorocyclohexa-1,5-dien-1-yl)-1-methylpiperazin-2-yl]ethanamine is CC(N)C1CN(C2=CCC(F)(F)C=C2)CCN1C.
What is the InChIKey of 1-[4-(4,4-difluorocyclohexa-1,5-dien-1-yl)-1-methylpiperazin-2-yl]ethanamine?
The InChIKey is AFUDNXHKNCQVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2N3/c1-10(16)12-9-18(8-7-17(12)2)11-3-5-13(14,15)6-4-11/h3-5,10,12H,6-9,16H2,1-2H3.
What are the key properties of 1-[4-(4,4-difluorocyclohexa-1,5-dien-1-yl)-1-methylpiperazin-2-yl]ethanamine?
1-[4-(4,4-difluorocyclohexa-1,5-dien-1-yl)-1-methylpiperazin-2-yl]ethanamine has a molecular weight of 257.33 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,4-difluorocyclohexa-1,5-dien-1-yl)-1-methylpiperazin-2-yl]ethanamine is sourced from PubChem (CID 141052870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).