1-[(3E,5Z)-6-(2,2-difluoroethyl)-7-methylnona-3,5-dien-4-yl]piperazine

C16H28F2N2 — CID 176921275

IUPAC1-[(3E,5Z)-6-(2,2-difluoroethyl)-7-methylnona-3,5-dien-4-yl]piperazine
SMILESCC/C=C(\C=C(\CC(F)F)C(C)CC)N1CCNCC1
InChIInChI=1S/C16H28F2N2/c1-4-6-15(20-9-7-19-8-10-20)11-14(12-16(17)18)13(3)5-2/h6,11,13,16,19H,4-5,7-10,12H2,1-3H3/b14-11-,15-6+
InChIKeyKMUYQZOJCQGDBW-JVKWYLOSSA-N
MW286.41 g/mol
LogP3.81
Rot. Bonds7

About 1-[(3E,5Z)-6-(2,2-difluoroethyl)-7-methylnona-3,5-dien-4-yl]piperazine

1-[(3E,5Z)-6-(2,2-difluoroethyl)-7-methylnona-3,5-dien-4-yl]piperazine (PubChem CID 176921275) has the molecular formula C16H28F2N2 and a molecular weight of 286.41 g/mol. Its IUPAC name is 1-[(3E,5Z)-6-(2,2-difluoroethyl)-7-methylnona-3,5-dien-4-yl]piperazine.

Molecular Properties

Compound Name1-[(3E,5Z)-6-(2,2-difluoroethyl)-7-methylnona-3,5-dien-4-yl]piperazine
PubChem CID176921275
Molecular FormulaC16H28F2N2
Molecular Weight286.41 g/mol
Exact Mass286.22
IUPAC Name1-[(3E,5Z)-6-(2,2-difluoroethyl)-7-methylnona-3,5-dien-4-yl]piperazine
SMILESCC/C=C(\C=C(\CC(F)F)C(C)CC)N1CCNCC1
InChIInChI=1S/C16H28F2N2/c1-4-6-15(20-9-7-19-8-10-20)11-14(12-16(17)18)13(3)5-2/h6,11,13,16,19H,4-5,7-10,12H2,1-3H3/b14-11-,15-6+
InChIKeyKMUYQZOJCQGDBW-JVKWYLOSSA-N
XLogP3.81
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3Z,5E)-7,7,7-trifluoro-6-methyl-3-piperidin-4-ylhepta-1,3,5-trien-2-yl]piperidine
CID 126750716
1-[(3Z,5E)-3-cyclopropyl-5-(2-fluoropropan-2-yl)hepta-1,3,5-trien-2-yl]piperazine
CID 131995787
Ethane;1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazine
CID 142167043
1-[(3E,6E)-7-(trifluoromethyl)nona-1,3,6-trien-3-yl]piperazine
CID 142202920
(3E,5E)-4-(cyclopropylmethyl)-6-(3,3-difluoropiperidin-4-yl)octa-1,3,5-trien-3-amine
CID 170128220
(3Z)-2-N-methyl-5-N-[3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]hexa-1,3,5-triene-2,5-diamine
CID 170212781
4-but-1-en-2-yl-N-[(Z)-1,1,1-trifluoropent-2-en-2-yl]piperidin-3-amine
CID 174047146
1-[5-(Trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazine
CID 142167044
1-[6-Methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]piperazine
CID 143486757
6-methyl-5-(trifluoromethyl)-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]cyclohexa-2,4-dien-1-amine
CID 162608079
N'-[(4S)-4-[(Z)-2-(2,2-difluoroethyl)but-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine
CID 163248597
1-[(3Z)-4-(2,2-difluoroethyl)-5-methylocta-1,3-dien-2-yl]piperazine
CID 176922505

Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5Z)-6-(2,2-difluoroethyl)-7-methylnona-3,5-dien-4-yl]piperazine?
The IUPAC name of 1-[(3E,5Z)-6-(2,2-difluoroethyl)-7-methylnona-3,5-dien-4-yl]piperazine (CID 176921275) is 1-[(3E,5Z)-6-(2,2-difluoroethyl)-7-methylnona-3,5-dien-4-yl]piperazine.
What is the SMILES notation for 1-[(3E,5Z)-6-(2,2-difluoroethyl)-7-methylnona-3,5-dien-4-yl]piperazine?
The canonical SMILES for 1-[(3E,5Z)-6-(2,2-difluoroethyl)-7-methylnona-3,5-dien-4-yl]piperazine is CC/C=C(\C=C(\CC(F)F)C(C)CC)N1CCNCC1.
What is the InChIKey of 1-[(3E,5Z)-6-(2,2-difluoroethyl)-7-methylnona-3,5-dien-4-yl]piperazine?
The InChIKey is KMUYQZOJCQGDBW-JVKWYLOSSA-N. The full InChI is InChI=1S/C16H28F2N2/c1-4-6-15(20-9-7-19-8-10-20)11-14(12-16(17)18)13(3)5-2/h6,11,13,16,19H,4-5,7-10,12H2,1-3H3/b14-11-,15-6+.
What are the key properties of 1-[(3E,5Z)-6-(2,2-difluoroethyl)-7-methylnona-3,5-dien-4-yl]piperazine?
1-[(3E,5Z)-6-(2,2-difluoroethyl)-7-methylnona-3,5-dien-4-yl]piperazine has a molecular weight of 286.41 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5Z)-6-(2,2-difluoroethyl)-7-methylnona-3,5-dien-4-yl]piperazine is sourced from PubChem (CID 176921275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).