(4Z)-N-butan-2-yl-1,1,1-trifluoro-6-methylhepta-4,6-dien-2-imine

C12H18F3N — CID 139506661

IUPAC(4Z)-N-butan-2-yl-1,1,1-trifluoro-6-methylhepta-4,6-dien-2-imine
SMILESC=C(C)/C=C\C/C(=N/C(C)CC)C(F)(F)F
InChIInChI=1S/C12H18F3N/c1-5-10(4)16-11(12(13,14)15)8-6-7-9(2)3/h6-7,10H,2,5,8H2,1,3-4H3/b7-6-,16-11-
InChIKeyXJIFARZVIPLYHI-FOTYMDCYSA-N
MW233.28 g/mol
LogP4.31
Rot. Bonds5

About (4Z)-N-butan-2-yl-1,1,1-trifluoro-6-methylhepta-4,6-dien-2-imine

(4Z)-N-butan-2-yl-1,1,1-trifluoro-6-methylhepta-4,6-dien-2-imine (PubChem CID 139506661) has the molecular formula C12H18F3N and a molecular weight of 233.28 g/mol. Its IUPAC name is (4Z)-N-butan-2-yl-1,1,1-trifluoro-6-methylhepta-4,6-dien-2-imine.

Molecular Properties

Compound Name(4Z)-N-butan-2-yl-1,1,1-trifluoro-6-methylhepta-4,6-dien-2-imine
PubChem CID139506661
Molecular FormulaC12H18F3N
Molecular Weight233.28 g/mol
Exact Mass233.14
IUPAC Name(4Z)-N-butan-2-yl-1,1,1-trifluoro-6-methylhepta-4,6-dien-2-imine
SMILESC=C(C)/C=C\C/C(=N/C(C)CC)C(F)(F)F
InChIInChI=1S/C12H18F3N/c1-5-10(4)16-11(12(13,14)15)8-6-7-9(2)3/h6-7,10H,2,5,8H2,1,3-4H3/b7-6-,16-11-
InChIKeyXJIFARZVIPLYHI-FOTYMDCYSA-N
XLogP4.31
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.28
LogP ≤ 54.31
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 (4Z)-N-butan-2-yl-1,1,1-trifluoro-6-methylhepta-4,6-dien-2-imine?
The IUPAC name of (4Z)-N-butan-2-yl-1,1,1-trifluoro-6-methylhepta-4,6-dien-2-imine (CID 139506661) is (4Z)-N-butan-2-yl-1,1,1-trifluoro-6-methylhepta-4,6-dien-2-imine.
What is the SMILES notation for (4Z)-N-butan-2-yl-1,1,1-trifluoro-6-methylhepta-4,6-dien-2-imine?
The canonical SMILES for (4Z)-N-butan-2-yl-1,1,1-trifluoro-6-methylhepta-4,6-dien-2-imine is C=C(C)/C=C\C/C(=N/C(C)CC)C(F)(F)F.
What is the InChIKey of (4Z)-N-butan-2-yl-1,1,1-trifluoro-6-methylhepta-4,6-dien-2-imine?
The InChIKey is XJIFARZVIPLYHI-FOTYMDCYSA-N. The full InChI is InChI=1S/C12H18F3N/c1-5-10(4)16-11(12(13,14)15)8-6-7-9(2)3/h6-7,10H,2,5,8H2,1,3-4H3/b7-6-,16-11-.
What are the key properties of (4Z)-N-butan-2-yl-1,1,1-trifluoro-6-methylhepta-4,6-dien-2-imine?
(4Z)-N-butan-2-yl-1,1,1-trifluoro-6-methylhepta-4,6-dien-2-imine has a molecular weight of 233.28 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-N-butan-2-yl-1,1,1-trifluoro-6-methylhepta-4,6-dien-2-imine is sourced from PubChem (CID 139506661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).