N'-[(3Z,5Z)-8,8-difluoroocta-1,3,5-trien-3-yl]methanimidamide

C9H12F2N2 — CID 164558249

IUPACN'-[(3Z,5Z)-8,8-difluoroocta-1,3,5-trien-3-yl]methanimidamide
SMILESC=CC(=C/C=C\CC(F)F)/N=C/N
InChIInChI=1S/C9H12F2N2/c1-2-8(13-7-12)5-3-4-6-9(10)11/h2-5,7,9H,1,6H2,(H2,12,13)/b4-3-,8-5-
InChIKeyDUDMCKCSDZNMDU-UBNNFMAXSA-N
MW186.20 g/mol
LogP2.25
Rot. Bonds5

About N'-[(3Z,5Z)-8,8-difluoroocta-1,3,5-trien-3-yl]methanimidamide

N'-[(3Z,5Z)-8,8-difluoroocta-1,3,5-trien-3-yl]methanimidamide (PubChem CID 164558249) has the molecular formula C9H12F2N2 and a molecular weight of 186.20 g/mol. Its IUPAC name is N'-[(3Z,5Z)-8,8-difluoroocta-1,3,5-trien-3-yl]methanimidamide.

Molecular Properties

Compound NameN'-[(3Z,5Z)-8,8-difluoroocta-1,3,5-trien-3-yl]methanimidamide
PubChem CID164558249
Molecular FormulaC9H12F2N2
Molecular Weight186.20 g/mol
Exact Mass186.10
IUPAC NameN'-[(3Z,5Z)-8,8-difluoroocta-1,3,5-trien-3-yl]methanimidamide
SMILESC=CC(=C/C=C\CC(F)F)/N=C/N
InChIInChI=1S/C9H12F2N2/c1-2-8(13-7-12)5-3-4-6-9(10)11/h2-5,7,9H,1,6H2,(H2,12,13)/b4-3-,8-5-
InChIKeyDUDMCKCSDZNMDU-UBNNFMAXSA-N
XLogP2.25
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.20
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N'-[(3E)-hexa-3,5-dien-3-yl]-N-(trifluoromethoxy)methanimidamide
CID 129253220
N'-[(3Z,5E)-2-methyl-5-(trifluoromethyl)hepta-3,5-dien-3-yl]methanimidamide
CID 146203764
N'-[(Z)-1,1,1-trifluoropent-2-en-2-yl]methanimidamide
CID 163657041
(3Z,5Z)-1,1,1-Trifluoro-N3-methylenehepta-3,5-diene-2,3-diamine
CID 72206905
(2S,3Z,5Z)-1,1,1-trifluoro-3-(methylideneamino)hepta-3,5-dien-2-amine
CID 86336948
(2R,3Z,5Z)-1,1,1-trifluoro-3-(methylideneamino)hepta-3,5-dien-2-amine
CID 86336949
N-[(3Z,5E)-8,8-difluoronona-3,5-dien-5-yl]-N'-methylmethanimidamide
CID 144415055
N'-[(3E,5Z)-nona-3,5,7-trien-3-yl]methanimidamide
CID 123925467
N'-[(3Z)-5-methylhexa-1,3-dien-2-yl]methanimidamide
CID 124029099
N'-[(3Z)-hexa-3,5-dien-3-yl]methanimidamide
CID 124132440
N'-[(3E,5Z)-5-ethenylocta-1,3,5,7-tetraen-4-yl]methanimidamide
CID 139406245
2-[(3E)-hexa-1,3-dien-3-yl]-1-methylideneguanidine
CID 143861779

Frequently Asked Questions

What is the IUPAC name of N'-[(3Z,5Z)-8,8-difluoroocta-1,3,5-trien-3-yl]methanimidamide?
The IUPAC name of N'-[(3Z,5Z)-8,8-difluoroocta-1,3,5-trien-3-yl]methanimidamide (CID 164558249) is N'-[(3Z,5Z)-8,8-difluoroocta-1,3,5-trien-3-yl]methanimidamide.
What is the SMILES notation for N'-[(3Z,5Z)-8,8-difluoroocta-1,3,5-trien-3-yl]methanimidamide?
The canonical SMILES for N'-[(3Z,5Z)-8,8-difluoroocta-1,3,5-trien-3-yl]methanimidamide is C=CC(=C/C=C\CC(F)F)/N=C/N.
What is the InChIKey of N'-[(3Z,5Z)-8,8-difluoroocta-1,3,5-trien-3-yl]methanimidamide?
The InChIKey is DUDMCKCSDZNMDU-UBNNFMAXSA-N. The full InChI is InChI=1S/C9H12F2N2/c1-2-8(13-7-12)5-3-4-6-9(10)11/h2-5,7,9H,1,6H2,(H2,12,13)/b4-3-,8-5-.
What are the key properties of N'-[(3Z,5Z)-8,8-difluoroocta-1,3,5-trien-3-yl]methanimidamide?
N'-[(3Z,5Z)-8,8-difluoroocta-1,3,5-trien-3-yl]methanimidamide has a molecular weight of 186.20 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3Z,5Z)-8,8-difluoroocta-1,3,5-trien-3-yl]methanimidamide is sourced from PubChem (CID 164558249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).