2-methylidene-N-[(3E,5Z)-4-(trifluoromethyl)octa-1,3,5-trien-2-yl]butan-1-imine

C14H18F3N — CID 129171334

IUPAC2-methylidene-N-[(3E,5Z)-4-(trifluoromethyl)octa-1,3,5-trien-2-yl]butan-1-imine
SMILESC=C(/C=N/C(=C)/C=C(\C=C/CC)C(F)(F)F)CC
InChIInChI=1S/C14H18F3N/c1-5-7-8-13(14(15,16)17)9-12(4)18-10-11(3)6-2/h7-10H,3-6H2,1-2H3/b8-7-,13-9+,18-10+
InChIKeyFULCMLPPRUJGGJ-BDUBVUAXSA-N
MW257.30 g/mol
LogP4.99
Rot. Bonds6

About 2-methylidene-N-[(3E,5Z)-4-(trifluoromethyl)octa-1,3,5-trien-2-yl]butan-1-imine

2-methylidene-N-[(3E,5Z)-4-(trifluoromethyl)octa-1,3,5-trien-2-yl]butan-1-imine (PubChem CID 129171334) has the molecular formula C14H18F3N and a molecular weight of 257.30 g/mol. Its IUPAC name is 2-methylidene-N-[(3E,5Z)-4-(trifluoromethyl)octa-1,3,5-trien-2-yl]butan-1-imine.

Molecular Properties

Compound Name2-methylidene-N-[(3E,5Z)-4-(trifluoromethyl)octa-1,3,5-trien-2-yl]butan-1-imine
PubChem CID129171334
Molecular FormulaC14H18F3N
Molecular Weight257.30 g/mol
Exact Mass257.14
IUPAC Name2-methylidene-N-[(3E,5Z)-4-(trifluoromethyl)octa-1,3,5-trien-2-yl]butan-1-imine
SMILESC=C(/C=N/C(=C)/C=C(\C=C/CC)C(F)(F)F)CC
InChIInChI=1S/C14H18F3N/c1-5-7-8-13(14(15,16)17)9-12(4)18-10-11(3)6-2/h7-10H,3-6H2,1-2H3/b8-7-,13-9+,18-10+
InChIKeyFULCMLPPRUJGGJ-BDUBVUAXSA-N
XLogP4.99
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 54.99
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 2-methylidene-N-[(3E,5Z)-4-(trifluoromethyl)octa-1,3,5-trien-2-yl]butan-1-imine?
The IUPAC name of 2-methylidene-N-[(3E,5Z)-4-(trifluoromethyl)octa-1,3,5-trien-2-yl]butan-1-imine (CID 129171334) is 2-methylidene-N-[(3E,5Z)-4-(trifluoromethyl)octa-1,3,5-trien-2-yl]butan-1-imine.
What is the SMILES notation for 2-methylidene-N-[(3E,5Z)-4-(trifluoromethyl)octa-1,3,5-trien-2-yl]butan-1-imine?
The canonical SMILES for 2-methylidene-N-[(3E,5Z)-4-(trifluoromethyl)octa-1,3,5-trien-2-yl]butan-1-imine is C=C(/C=N/C(=C)/C=C(\C=C/CC)C(F)(F)F)CC.
What is the InChIKey of 2-methylidene-N-[(3E,5Z)-4-(trifluoromethyl)octa-1,3,5-trien-2-yl]butan-1-imine?
The InChIKey is FULCMLPPRUJGGJ-BDUBVUAXSA-N. The full InChI is InChI=1S/C14H18F3N/c1-5-7-8-13(14(15,16)17)9-12(4)18-10-11(3)6-2/h7-10H,3-6H2,1-2H3/b8-7-,13-9+,18-10+.
What are the key properties of 2-methylidene-N-[(3E,5Z)-4-(trifluoromethyl)octa-1,3,5-trien-2-yl]butan-1-imine?
2-methylidene-N-[(3E,5Z)-4-(trifluoromethyl)octa-1,3,5-trien-2-yl]butan-1-imine has a molecular weight of 257.30 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-N-[(3E,5Z)-4-(trifluoromethyl)octa-1,3,5-trien-2-yl]butan-1-imine is sourced from PubChem (CID 129171334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).