N-[(3E,5Z)-4-(difluoromethoxy)hepta-3,5-dien-3-yl]methanimine

C9H13F2NO — CID 176552719

IUPACN-[(3E,5Z)-4-(difluoromethoxy)hepta-3,5-dien-3-yl]methanimine
SMILESC=N/C(CC)=C(\C=C/C)OC(F)F
InChIInChI=1S/C9H13F2NO/c1-4-6-8(13-9(10)11)7(5-2)12-3/h4,6,9H,3,5H2,1-2H3/b6-4-,8-7+
InChIKeyDSWOQUYQWVAQDO-IQTBQJLQSA-N
MW189.21 g/mol
LogP3.12
Rot. Bonds5

About N-[(3E,5Z)-4-(difluoromethoxy)hepta-3,5-dien-3-yl]methanimine

N-[(3E,5Z)-4-(difluoromethoxy)hepta-3,5-dien-3-yl]methanimine (PubChem CID 176552719) has the molecular formula C9H13F2NO and a molecular weight of 189.21 g/mol. Its IUPAC name is N-[(3E,5Z)-4-(difluoromethoxy)hepta-3,5-dien-3-yl]methanimine.

Molecular Properties

Compound NameN-[(3E,5Z)-4-(difluoromethoxy)hepta-3,5-dien-3-yl]methanimine
PubChem CID176552719
Molecular FormulaC9H13F2NO
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC NameN-[(3E,5Z)-4-(difluoromethoxy)hepta-3,5-dien-3-yl]methanimine
SMILESC=N/C(CC)=C(\C=C/C)OC(F)F
InChIInChI=1S/C9H13F2NO/c1-4-6-8(13-9(10)11)7(5-2)12-3/h4,6,9H,3,5H2,1-2H3/b6-4-,8-7+
InChIKeyDSWOQUYQWVAQDO-IQTBQJLQSA-N
XLogP3.12
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[(3E)-4-(2,2-difluoroethoxy)-2,2-dimethylhexa-3,5-dien-3-yl]methanimine
CID 162378878
N-[(2E)-1,1,1-trifluoro-3-methoxypenta-2,4-dien-2-yl]methanimine
CID 166104341
N-[(2E,4Z)-3-(trifluoromethoxy)hexa-2,4-dien-2-yl]methanimine
CID 176552601
(3E)-1,1-difluoro-4-methoxy-N-methylhexa-3,5-dien-2-imine
CID 142928979
N-[(3E,5Z)-4-methoxy-2-methylhepta-3,5-dien-3-yl]methanimine
CID 146604754
N-(2-methoxycyclohepta-1,3-dien-6-yn-1-yl)methanimine
CID 163574974
N-[(3Z,5E)-5-methoxyhepta-3,5-dien-3-yl]methanimine
CID 170131281
N-[(3E)-4-methoxyhexa-3,5-dien-3-yl]methanimine
CID 171630642

Frequently Asked Questions

What is the IUPAC name of N-[(3E,5Z)-4-(difluoromethoxy)hepta-3,5-dien-3-yl]methanimine?
The IUPAC name of N-[(3E,5Z)-4-(difluoromethoxy)hepta-3,5-dien-3-yl]methanimine (CID 176552719) is N-[(3E,5Z)-4-(difluoromethoxy)hepta-3,5-dien-3-yl]methanimine.
What is the SMILES notation for N-[(3E,5Z)-4-(difluoromethoxy)hepta-3,5-dien-3-yl]methanimine?
The canonical SMILES for N-[(3E,5Z)-4-(difluoromethoxy)hepta-3,5-dien-3-yl]methanimine is C=N/C(CC)=C(\C=C/C)OC(F)F.
What is the InChIKey of N-[(3E,5Z)-4-(difluoromethoxy)hepta-3,5-dien-3-yl]methanimine?
The InChIKey is DSWOQUYQWVAQDO-IQTBQJLQSA-N. The full InChI is InChI=1S/C9H13F2NO/c1-4-6-8(13-9(10)11)7(5-2)12-3/h4,6,9H,3,5H2,1-2H3/b6-4-,8-7+.
What are the key properties of N-[(3E,5Z)-4-(difluoromethoxy)hepta-3,5-dien-3-yl]methanimine?
N-[(3E,5Z)-4-(difluoromethoxy)hepta-3,5-dien-3-yl]methanimine has a molecular weight of 189.21 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5Z)-4-(difluoromethoxy)hepta-3,5-dien-3-yl]methanimine is sourced from PubChem (CID 176552719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).