7-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]-4-N-ethenyl-3-N-methylocta-1,2,7-triene-3,4-diamine

C21H30F2N4 — CID 176548171

IUPAC7-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]-4-N-ethenyl-3-N-methylocta-1,2,7-triene-3,4-diamine
SMILESC=C=C(NC)C(CCC(=C)N1CCN(C2=CC(F)CC(F)=C2)CC1)NC=C
InChIInChI=1S/C21H30F2N4/c1-5-20(24-4)21(25-6-2)8-7-16(3)26-9-11-27(12-10-26)19-14-17(22)13-18(23)15-19/h6,14-15,17,21,24-25H,1-3,7-13H2,4H3
InChIKeyNNOLRVJHQQDXEH-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.37
Rot. Bonds9

About 7-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]-4-N-ethenyl-3-N-methylocta-1,2,7-triene-3,4-diamine

7-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]-4-N-ethenyl-3-N-methylocta-1,2,7-triene-3,4-diamine (PubChem CID 176548171) has the molecular formula C21H30F2N4 and a molecular weight of 376.50 g/mol. Its IUPAC name is 7-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]-4-N-ethenyl-3-N-methylocta-1,2,7-triene-3,4-diamine.

Molecular Properties

Compound Name7-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]-4-N-ethenyl-3-N-methylocta-1,2,7-triene-3,4-diamine
PubChem CID176548171
Molecular FormulaC21H30F2N4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name7-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]-4-N-ethenyl-3-N-methylocta-1,2,7-triene-3,4-diamine
SMILESC=C=C(NC)C(CCC(=C)N1CCN(C2=CC(F)CC(F)=C2)CC1)NC=C
InChIInChI=1S/C21H30F2N4/c1-5-20(24-4)21(25-6-2)8-7-16(3)26-9-11-27(12-10-26)19-14-17(22)13-18(23)15-19/h6,14-15,17,21,24-25H,1-3,7-13H2,4H3
InChIKeyNNOLRVJHQQDXEH-UHFFFAOYSA-N
XLogP3.37
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]-4-N-ethenyl-3-N-methylocta-1,2,7-triene-3,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]-4-N-ethenyl-3-N-methylocta-1,2,7-triene-3,4-diamine?
The IUPAC name of 7-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]-4-N-ethenyl-3-N-methylocta-1,2,7-triene-3,4-diamine (CID 176548171) is 7-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]-4-N-ethenyl-3-N-methylocta-1,2,7-triene-3,4-diamine.
What is the SMILES notation for 7-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]-4-N-ethenyl-3-N-methylocta-1,2,7-triene-3,4-diamine?
The canonical SMILES for 7-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]-4-N-ethenyl-3-N-methylocta-1,2,7-triene-3,4-diamine is C=C=C(NC)C(CCC(=C)N1CCN(C2=CC(F)CC(F)=C2)CC1)NC=C.
What is the InChIKey of 7-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]-4-N-ethenyl-3-N-methylocta-1,2,7-triene-3,4-diamine?
The InChIKey is NNOLRVJHQQDXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N4/c1-5-20(24-4)21(25-6-2)8-7-16(3)26-9-11-27(12-10-26)19-14-17(22)13-18(23)15-19/h6,14-15,17,21,24-25H,1-3,7-13H2,4H3.
What are the key properties of 7-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]-4-N-ethenyl-3-N-methylocta-1,2,7-triene-3,4-diamine?
7-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]-4-N-ethenyl-3-N-methylocta-1,2,7-triene-3,4-diamine has a molecular weight of 376.50 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]-4-N-ethenyl-3-N-methylocta-1,2,7-triene-3,4-diamine is sourced from PubChem (CID 176548171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).