(Z)-1-N'-[(4E,7S,8Z)-7-ethyl-4,10-difluoro-9-methylundeca-4,8-dienyl]-1-N'-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-2-N-[(Z)-6-fluoro-5-methylhept-4-en-3-yl]ethene-1,1,2-triamine

C31H49F4N3 — CID 118616257

IUPAC(Z)-1-N'-[(4E,7S,8Z)-7-ethyl-4,10-difluoro-9-methylundeca-4,8-dienyl]-1-N'-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-2-N-[(Z)-6-fluoro-5-methylhept-4-en-3-yl]ethene-1,1,2-triamine
SMILESCCC(/C=C(/C)C(C)F)C/C=C(/F)CCCN(/C(N)=C\NC(/C=C(/C)C(C)F)CC)C1C=CC(F)=C(C)C1
InChIInChI=1S/C31H49F4N3/c1-8-26(17-21(3)24(6)32)12-13-27(34)11-10-16-38(29-14-15-30(35)23(5)19-29)31(36)20-37-28(9-2)18-22(4)25(7)33/h13-15,17-18,20,24-26,28-29,37H,8-12,16,19,36H2,1-7H3/b21-17-,22-18-,27-13+,31-20-
InChIKeyICOPXMICFHFPPY-ZAXSESKFSA-N
MW539.75 g/mol
LogP8.64
Rot. Bonds16

About (Z)-1-N'-[(4E,7S,8Z)-7-ethyl-4,10-difluoro-9-methylundeca-4,8-dienyl]-1-N'-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-2-N-[(Z)-6-fluoro-5-methylhept-4-en-3-yl]ethene-1,1,2-triamine

(Z)-1-N'-[(4E,7S,8Z)-7-ethyl-4,10-difluoro-9-methylundeca-4,8-dienyl]-1-N'-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-2-N-[(Z)-6-fluoro-5-methylhept-4-en-3-yl]ethene-1,1,2-triamine (PubChem CID 118616257) has the molecular formula C31H49F4N3 and a molecular weight of 539.75 g/mol. Its IUPAC name is (Z)-1-N'-[(4E,7S,8Z)-7-ethyl-4,10-difluoro-9-methylundeca-4,8-dienyl]-1-N'-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-2-N-[(Z)-6-fluoro-5-methylhept-4-en-3-yl]ethene-1,1,2-triamine.

Molecular Properties

Compound Name(Z)-1-N'-[(4E,7S,8Z)-7-ethyl-4,10-difluoro-9-methylundeca-4,8-dienyl]-1-N'-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-2-N-[(Z)-6-fluoro-5-methylhept-4-en-3-yl]ethene-1,1,2-triamine
PubChem CID118616257
Molecular FormulaC31H49F4N3
Molecular Weight539.75 g/mol
Exact Mass539.39
IUPAC Name(Z)-1-N'-[(4E,7S,8Z)-7-ethyl-4,10-difluoro-9-methylundeca-4,8-dienyl]-1-N'-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-2-N-[(Z)-6-fluoro-5-methylhept-4-en-3-yl]ethene-1,1,2-triamine
SMILESCCC(/C=C(/C)C(C)F)C/C=C(/F)CCCN(/C(N)=C\NC(/C=C(/C)C(C)F)CC)C1C=CC(F)=C(C)C1
InChIInChI=1S/C31H49F4N3/c1-8-26(17-21(3)24(6)32)12-13-27(34)11-10-16-38(29-14-15-30(35)23(5)19-29)31(36)20-37-28(9-2)18-22(4)25(7)33/h13-15,17-18,20,24-26,28-29,37H,8-12,16,19,36H2,1-7H3/b21-17-,22-18-,27-13+,31-20-
InChIKeyICOPXMICFHFPPY-ZAXSESKFSA-N
XLogP8.64
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.75
LogP ≤ 58.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-1-N'-[(4E,7S,8Z)-7-ethyl-4,10-difluoro-9-methylundeca-4,8-dienyl]-1-N'-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-2-N-[(Z)-6-fluoro-5-methylhept-4-en-3-yl]ethene-1,1,2-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-N'-[(4E,7S,8Z)-7-ethyl-4,10-difluoro-9-methylundeca-4,8-dienyl]-1-N'-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-2-N-[(Z)-6-fluoro-5-methylhept-4-en-3-yl]ethene-1,1,2-triamine?
The IUPAC name of (Z)-1-N'-[(4E,7S,8Z)-7-ethyl-4,10-difluoro-9-methylundeca-4,8-dienyl]-1-N'-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-2-N-[(Z)-6-fluoro-5-methylhept-4-en-3-yl]ethene-1,1,2-triamine (CID 118616257) is (Z)-1-N'-[(4E,7S,8Z)-7-ethyl-4,10-difluoro-9-methylundeca-4,8-dienyl]-1-N'-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-2-N-[(Z)-6-fluoro-5-methylhept-4-en-3-yl]ethene-1,1,2-triamine.
What is the SMILES notation for (Z)-1-N'-[(4E,7S,8Z)-7-ethyl-4,10-difluoro-9-methylundeca-4,8-dienyl]-1-N'-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-2-N-[(Z)-6-fluoro-5-methylhept-4-en-3-yl]ethene-1,1,2-triamine?
The canonical SMILES for (Z)-1-N'-[(4E,7S,8Z)-7-ethyl-4,10-difluoro-9-methylundeca-4,8-dienyl]-1-N'-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-2-N-[(Z)-6-fluoro-5-methylhept-4-en-3-yl]ethene-1,1,2-triamine is CCC(/C=C(/C)C(C)F)C/C=C(/F)CCCN(/C(N)=C\NC(/C=C(/C)C(C)F)CC)C1C=CC(F)=C(C)C1.
What is the InChIKey of (Z)-1-N'-[(4E,7S,8Z)-7-ethyl-4,10-difluoro-9-methylundeca-4,8-dienyl]-1-N'-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-2-N-[(Z)-6-fluoro-5-methylhept-4-en-3-yl]ethene-1,1,2-triamine?
The InChIKey is ICOPXMICFHFPPY-ZAXSESKFSA-N. The full InChI is InChI=1S/C31H49F4N3/c1-8-26(17-21(3)24(6)32)12-13-27(34)11-10-16-38(29-14-15-30(35)23(5)19-29)31(36)20-37-28(9-2)18-22(4)25(7)33/h13-15,17-18,20,24-26,28-29,37H,8-12,16,19,36H2,1-7H3/b21-17-,22-18-,27-13+,31-20-.
What are the key properties of (Z)-1-N'-[(4E,7S,8Z)-7-ethyl-4,10-difluoro-9-methylundeca-4,8-dienyl]-1-N'-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-2-N-[(Z)-6-fluoro-5-methylhept-4-en-3-yl]ethene-1,1,2-triamine?
(Z)-1-N'-[(4E,7S,8Z)-7-ethyl-4,10-difluoro-9-methylundeca-4,8-dienyl]-1-N'-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-2-N-[(Z)-6-fluoro-5-methylhept-4-en-3-yl]ethene-1,1,2-triamine has a molecular weight of 539.75 g/mol, XLogP of 8.64, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-N'-[(4E,7S,8Z)-7-ethyl-4,10-difluoro-9-methylundeca-4,8-dienyl]-1-N'-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-2-N-[(Z)-6-fluoro-5-methylhept-4-en-3-yl]ethene-1,1,2-triamine is sourced from PubChem (CID 118616257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).