N-[(2E,4E)-3-chloro-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]methanimine

C8H9ClF3N — CID 142010067

IUPACN-[(2E,4E)-3-chloro-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]methanimine
SMILESC=N/C(C)=C(Cl)\C=C(/C)C(F)(F)F
InChIInChI=1S/C8H9ClF3N/c1-5(8(10,11)12)4-7(9)6(2)13-3/h4H,3H2,1-2H3/b5-4+,7-6+
InChIKeyJADJJYYIUQYGFS-YTXTXJHMSA-N
MW211.61 g/mol
LogP3.67
Rot. Bonds2

About N-[(2E,4E)-3-chloro-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]methanimine

N-[(2E,4E)-3-chloro-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]methanimine (PubChem CID 142010067) has the molecular formula C8H9ClF3N and a molecular weight of 211.61 g/mol. Its IUPAC name is N-[(2E,4E)-3-chloro-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]methanimine.

Molecular Properties

Compound NameN-[(2E,4E)-3-chloro-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]methanimine
PubChem CID142010067
Molecular FormulaC8H9ClF3N
Molecular Weight211.61 g/mol
Exact Mass211.04
IUPAC NameN-[(2E,4E)-3-chloro-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]methanimine
SMILESC=N/C(C)=C(Cl)\C=C(/C)C(F)(F)F
InChIInChI=1S/C8H9ClF3N/c1-5(8(10,11)12)4-7(9)6(2)13-3/h4H,3H2,1-2H3/b5-4+,7-6+
InChIKeyJADJJYYIUQYGFS-YTXTXJHMSA-N
XLogP3.67
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.61
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(1E,3E)-1-chloro-5,5,5-trifluoro-4-methylpenta-1,3-dienyl]methanimine
CID 126510662
N-[(3E,5E)-4-chloro-7,7,7-trifluoro-2,2,6-trimethylhepta-3,5-dien-3-yl]methanimine
CID 135291341
N-[(2Z,4E)-6-chloro-1,1,1-trifluoro-5-methylhexa-2,4-dien-2-yl]methanimine
CID 139452581
N-[(2Z)-1,1,1-trifluoro-5-methylhexa-2,4-dien-2-yl]methanimine
CID 143072468
N-[(2Z,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]methanimine
CID 146505995
N-[(2E,4E)-1-chloro-3,5-difluorohexa-2,4-dien-2-yl]methanimine
CID 167239958
N-[(1Z,3E)-1,2-dichloro-5,5,5-trifluoro-4-methylpenta-1,3-dienyl]methanimine
CID 148399613
N-[(1Z)-1-chloro-2-(difluoromethyl)-4-methylpenta-1,3-dienyl]methanimine
CID 172320542
N-[(2E)-3-chloro-5-methylhexa-2,4-dien-2-yl]methanimine;ethene;propane
CID 144875619
N-[(2E)-3-chloro-5-methylhexa-2,4-dien-2-yl]methanimine
CID 144875620

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-3-chloro-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]methanimine?
The IUPAC name of N-[(2E,4E)-3-chloro-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]methanimine (CID 142010067) is N-[(2E,4E)-3-chloro-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]methanimine.
What is the SMILES notation for N-[(2E,4E)-3-chloro-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]methanimine?
The canonical SMILES for N-[(2E,4E)-3-chloro-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]methanimine is C=N/C(C)=C(Cl)\C=C(/C)C(F)(F)F.
What is the InChIKey of N-[(2E,4E)-3-chloro-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]methanimine?
The InChIKey is JADJJYYIUQYGFS-YTXTXJHMSA-N. The full InChI is InChI=1S/C8H9ClF3N/c1-5(8(10,11)12)4-7(9)6(2)13-3/h4H,3H2,1-2H3/b5-4+,7-6+.
What are the key properties of N-[(2E,4E)-3-chloro-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]methanimine?
N-[(2E,4E)-3-chloro-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]methanimine has a molecular weight of 211.61 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E)-3-chloro-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]methanimine is sourced from PubChem (CID 142010067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).