N-[(3E)-4-(2,2-difluoroethoxy)-2,2-dimethylhexa-3,5-dien-3-yl]methanimine

C11H17F2NO — CID 162378878

IUPACN-[(3E)-4-(2,2-difluoroethoxy)-2,2-dimethylhexa-3,5-dien-3-yl]methanimine
SMILESC=C/C(OCC(F)F)=C(\N=C)C(C)(C)C
InChIInChI=1S/C11H17F2NO/c1-6-8(15-7-9(12)13)10(14-5)11(2,3)4/h6,9H,1,5,7H2,2-4H3/b10-8+
InChIKeyNOTNXIMNPFUKOI-CSKARUKUSA-N
MW217.26 g/mol
LogP3.41
Rot. Bonds5

About N-[(3E)-4-(2,2-difluoroethoxy)-2,2-dimethylhexa-3,5-dien-3-yl]methanimine

N-[(3E)-4-(2,2-difluoroethoxy)-2,2-dimethylhexa-3,5-dien-3-yl]methanimine (PubChem CID 162378878) has the molecular formula C11H17F2NO and a molecular weight of 217.26 g/mol. Its IUPAC name is N-[(3E)-4-(2,2-difluoroethoxy)-2,2-dimethylhexa-3,5-dien-3-yl]methanimine.

Molecular Properties

Compound NameN-[(3E)-4-(2,2-difluoroethoxy)-2,2-dimethylhexa-3,5-dien-3-yl]methanimine
PubChem CID162378878
Molecular FormulaC11H17F2NO
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC NameN-[(3E)-4-(2,2-difluoroethoxy)-2,2-dimethylhexa-3,5-dien-3-yl]methanimine
SMILESC=C/C(OCC(F)F)=C(\N=C)C(C)(C)C
InChIInChI=1S/C11H17F2NO/c1-6-8(15-7-9(12)13)10(14-5)11(2,3)4/h6,9H,1,5,7H2,2-4H3/b10-8+
InChIKeyNOTNXIMNPFUKOI-CSKARUKUSA-N
XLogP3.41
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 53.41
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,5Z)-4-(difluoromethoxy)hepta-3,5-dien-3-yl]methanimine
CID 176552719
N-[(3E)-4-methoxy-2,2-dimethylhexa-3,5-dien-3-yl]methanimine
CID 162378397
ethane;N-[(3E)-4-methoxy-2-methylhexa-3,5-dien-3-yl]methanimine
CID 162378476

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-4-(2,2-difluoroethoxy)-2,2-dimethylhexa-3,5-dien-3-yl]methanimine?
The IUPAC name of N-[(3E)-4-(2,2-difluoroethoxy)-2,2-dimethylhexa-3,5-dien-3-yl]methanimine (CID 162378878) is N-[(3E)-4-(2,2-difluoroethoxy)-2,2-dimethylhexa-3,5-dien-3-yl]methanimine.
What is the SMILES notation for N-[(3E)-4-(2,2-difluoroethoxy)-2,2-dimethylhexa-3,5-dien-3-yl]methanimine?
The canonical SMILES for N-[(3E)-4-(2,2-difluoroethoxy)-2,2-dimethylhexa-3,5-dien-3-yl]methanimine is C=C/C(OCC(F)F)=C(\N=C)C(C)(C)C.
What is the InChIKey of N-[(3E)-4-(2,2-difluoroethoxy)-2,2-dimethylhexa-3,5-dien-3-yl]methanimine?
The InChIKey is NOTNXIMNPFUKOI-CSKARUKUSA-N. The full InChI is InChI=1S/C11H17F2NO/c1-6-8(15-7-9(12)13)10(14-5)11(2,3)4/h6,9H,1,5,7H2,2-4H3/b10-8+.
What are the key properties of N-[(3E)-4-(2,2-difluoroethoxy)-2,2-dimethylhexa-3,5-dien-3-yl]methanimine?
N-[(3E)-4-(2,2-difluoroethoxy)-2,2-dimethylhexa-3,5-dien-3-yl]methanimine has a molecular weight of 217.26 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-4-(2,2-difluoroethoxy)-2,2-dimethylhexa-3,5-dien-3-yl]methanimine is sourced from PubChem (CID 162378878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).