N-[(3E,5E)-4-chloro-7,7,7-trifluoro-2,2,6-trimethylhepta-3,5-dien-3-yl]methanimine

C11H15ClF3N — CID 135291341

IUPACN-[(3E,5E)-4-chloro-7,7,7-trifluoro-2,2,6-trimethylhepta-3,5-dien-3-yl]methanimine
SMILESC=N/C(=C(Cl)\C=C(/C)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C11H15ClF3N/c1-7(11(13,14)15)6-8(12)9(16-5)10(2,3)4/h6H,5H2,1-4H3/b7-6+,9-8+
InChIKeyHUCNXMVHHPPQRA-BLHCBFLLSA-N
MW253.69 g/mol
LogP4.69
Rot. Bonds2

About N-[(3E,5E)-4-chloro-7,7,7-trifluoro-2,2,6-trimethylhepta-3,5-dien-3-yl]methanimine

N-[(3E,5E)-4-chloro-7,7,7-trifluoro-2,2,6-trimethylhepta-3,5-dien-3-yl]methanimine (PubChem CID 135291341) has the molecular formula C11H15ClF3N and a molecular weight of 253.69 g/mol. Its IUPAC name is N-[(3E,5E)-4-chloro-7,7,7-trifluoro-2,2,6-trimethylhepta-3,5-dien-3-yl]methanimine.

Molecular Properties

Compound NameN-[(3E,5E)-4-chloro-7,7,7-trifluoro-2,2,6-trimethylhepta-3,5-dien-3-yl]methanimine
PubChem CID135291341
Molecular FormulaC11H15ClF3N
Molecular Weight253.69 g/mol
Exact Mass253.08
IUPAC NameN-[(3E,5E)-4-chloro-7,7,7-trifluoro-2,2,6-trimethylhepta-3,5-dien-3-yl]methanimine
SMILESC=N/C(=C(Cl)\C=C(/C)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C11H15ClF3N/c1-7(11(13,14)15)6-8(12)9(16-5)10(2,3)4/h6H,5H2,1-4H3/b7-6+,9-8+
InChIKeyHUCNXMVHHPPQRA-BLHCBFLLSA-N
XLogP4.69
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 54.69
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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Frequently Asked Questions

What is the IUPAC name of N-[(3E,5E)-4-chloro-7,7,7-trifluoro-2,2,6-trimethylhepta-3,5-dien-3-yl]methanimine?
The IUPAC name of N-[(3E,5E)-4-chloro-7,7,7-trifluoro-2,2,6-trimethylhepta-3,5-dien-3-yl]methanimine (CID 135291341) is N-[(3E,5E)-4-chloro-7,7,7-trifluoro-2,2,6-trimethylhepta-3,5-dien-3-yl]methanimine.
What is the SMILES notation for N-[(3E,5E)-4-chloro-7,7,7-trifluoro-2,2,6-trimethylhepta-3,5-dien-3-yl]methanimine?
The canonical SMILES for N-[(3E,5E)-4-chloro-7,7,7-trifluoro-2,2,6-trimethylhepta-3,5-dien-3-yl]methanimine is C=N/C(=C(Cl)\C=C(/C)C(F)(F)F)C(C)(C)C.
What is the InChIKey of N-[(3E,5E)-4-chloro-7,7,7-trifluoro-2,2,6-trimethylhepta-3,5-dien-3-yl]methanimine?
The InChIKey is HUCNXMVHHPPQRA-BLHCBFLLSA-N. The full InChI is InChI=1S/C11H15ClF3N/c1-7(11(13,14)15)6-8(12)9(16-5)10(2,3)4/h6H,5H2,1-4H3/b7-6+,9-8+.
What are the key properties of N-[(3E,5E)-4-chloro-7,7,7-trifluoro-2,2,6-trimethylhepta-3,5-dien-3-yl]methanimine?
N-[(3E,5E)-4-chloro-7,7,7-trifluoro-2,2,6-trimethylhepta-3,5-dien-3-yl]methanimine has a molecular weight of 253.69 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5E)-4-chloro-7,7,7-trifluoro-2,2,6-trimethylhepta-3,5-dien-3-yl]methanimine is sourced from PubChem (CID 135291341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).