(3Z,5Z)-5-methyl-N-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)hepta-3,5-dien-2-imine

C13H18F3N — CID 156649093

IUPAC(3Z,5Z)-5-methyl-N-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)hepta-3,5-dien-2-imine
SMILESC/C=C(C)\C=C/C(C)=N/C(=C(C)C)C(F)(F)F
InChIInChI=1S/C13H18F3N/c1-6-10(4)7-8-11(5)17-12(9(2)3)13(14,15)16/h6-8H,1-5H3/b8-7-,10-6-,17-11+
InChIKeyRSMBUINGJDTWMY-IMPCQJARSA-N
MW245.29 g/mol
LogP4.83
Rot. Bonds3

About (3Z,5Z)-5-methyl-N-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)hepta-3,5-dien-2-imine

(3Z,5Z)-5-methyl-N-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)hepta-3,5-dien-2-imine (PubChem CID 156649093) has the molecular formula C13H18F3N and a molecular weight of 245.29 g/mol. Its IUPAC name is (3Z,5Z)-5-methyl-N-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)hepta-3,5-dien-2-imine.

Molecular Properties

Compound Name(3Z,5Z)-5-methyl-N-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)hepta-3,5-dien-2-imine
PubChem CID156649093
Molecular FormulaC13H18F3N
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Name(3Z,5Z)-5-methyl-N-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)hepta-3,5-dien-2-imine
SMILESC/C=C(C)\C=C/C(C)=N/C(=C(C)C)C(F)(F)F
InChIInChI=1S/C13H18F3N/c1-6-10(4)7-8-11(5)17-12(9(2)3)13(14,15)16/h6-8H,1-5H3/b8-7-,10-6-,17-11+
InChIKeyRSMBUINGJDTWMY-IMPCQJARSA-N
XLogP4.83
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 54.83
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 (3Z,5Z)-5-methyl-N-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)hepta-3,5-dien-2-imine?
The IUPAC name of (3Z,5Z)-5-methyl-N-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)hepta-3,5-dien-2-imine (CID 156649093) is (3Z,5Z)-5-methyl-N-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)hepta-3,5-dien-2-imine.
What is the SMILES notation for (3Z,5Z)-5-methyl-N-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)hepta-3,5-dien-2-imine?
The canonical SMILES for (3Z,5Z)-5-methyl-N-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)hepta-3,5-dien-2-imine is C/C=C(C)\C=C/C(C)=N/C(=C(C)C)C(F)(F)F.
What is the InChIKey of (3Z,5Z)-5-methyl-N-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)hepta-3,5-dien-2-imine?
The InChIKey is RSMBUINGJDTWMY-IMPCQJARSA-N. The full InChI is InChI=1S/C13H18F3N/c1-6-10(4)7-8-11(5)17-12(9(2)3)13(14,15)16/h6-8H,1-5H3/b8-7-,10-6-,17-11+.
What are the key properties of (3Z,5Z)-5-methyl-N-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)hepta-3,5-dien-2-imine?
(3Z,5Z)-5-methyl-N-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)hepta-3,5-dien-2-imine has a molecular weight of 245.29 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-5-methyl-N-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)hepta-3,5-dien-2-imine is sourced from PubChem (CID 156649093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).