(1Z,3E)-1-(2,4-difluorophenyl)-3-methoxy-N,5,6-trimethylhepta-1,3-dien-1-amine

C17H23F2NO — CID 143742864

IUPAC(1Z,3E)-1-(2,4-difluorophenyl)-3-methoxy-N,5,6-trimethylhepta-1,3-dien-1-amine
SMILESCN/C(=C\C(=C/C(C)C(C)C)OC)c1ccc(F)cc1F
InChIInChI=1S/C17H23F2NO/c1-11(2)12(3)8-14(21-5)10-17(20-4)15-7-6-13(18)9-16(15)19/h6-12,20H,1-5H3/b14-8+,17-10-
InChIKeyYUNXUMWCAXJYPV-MZVQJXNWSA-N
MW295.37 g/mol
LogP4.35
Rot. Bonds6

About (1Z,3E)-1-(2,4-difluorophenyl)-3-methoxy-N,5,6-trimethylhepta-1,3-dien-1-amine

(1Z,3E)-1-(2,4-difluorophenyl)-3-methoxy-N,5,6-trimethylhepta-1,3-dien-1-amine (PubChem CID 143742864) has the molecular formula C17H23F2NO and a molecular weight of 295.37 g/mol. Its IUPAC name is (1Z,3E)-1-(2,4-difluorophenyl)-3-methoxy-N,5,6-trimethylhepta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1Z,3E)-1-(2,4-difluorophenyl)-3-methoxy-N,5,6-trimethylhepta-1,3-dien-1-amine
PubChem CID143742864
Molecular FormulaC17H23F2NO
Molecular Weight295.37 g/mol
Exact Mass295.17
IUPAC Name(1Z,3E)-1-(2,4-difluorophenyl)-3-methoxy-N,5,6-trimethylhepta-1,3-dien-1-amine
SMILESCN/C(=C\C(=C/C(C)C(C)C)OC)c1ccc(F)cc1F
InChIInChI=1S/C17H23F2NO/c1-11(2)12(3)8-14(21-5)10-17(20-4)15-7-6-13(18)9-16(15)19/h6-12,20H,1-5H3/b14-8+,17-10-
InChIKeyYUNXUMWCAXJYPV-MZVQJXNWSA-N
XLogP4.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-1-(2,4-difluorophenyl)-3-methoxy-N,5,6-trimethylhepta-1,3-dien-1-amine?
The IUPAC name of (1Z,3E)-1-(2,4-difluorophenyl)-3-methoxy-N,5,6-trimethylhepta-1,3-dien-1-amine (CID 143742864) is (1Z,3E)-1-(2,4-difluorophenyl)-3-methoxy-N,5,6-trimethylhepta-1,3-dien-1-amine.
What is the SMILES notation for (1Z,3E)-1-(2,4-difluorophenyl)-3-methoxy-N,5,6-trimethylhepta-1,3-dien-1-amine?
The canonical SMILES for (1Z,3E)-1-(2,4-difluorophenyl)-3-methoxy-N,5,6-trimethylhepta-1,3-dien-1-amine is CN/C(=C\C(=C/C(C)C(C)C)OC)c1ccc(F)cc1F.
What is the InChIKey of (1Z,3E)-1-(2,4-difluorophenyl)-3-methoxy-N,5,6-trimethylhepta-1,3-dien-1-amine?
The InChIKey is YUNXUMWCAXJYPV-MZVQJXNWSA-N. The full InChI is InChI=1S/C17H23F2NO/c1-11(2)12(3)8-14(21-5)10-17(20-4)15-7-6-13(18)9-16(15)19/h6-12,20H,1-5H3/b14-8+,17-10-.
What are the key properties of (1Z,3E)-1-(2,4-difluorophenyl)-3-methoxy-N,5,6-trimethylhepta-1,3-dien-1-amine?
(1Z,3E)-1-(2,4-difluorophenyl)-3-methoxy-N,5,6-trimethylhepta-1,3-dien-1-amine has a molecular weight of 295.37 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-1-(2,4-difluorophenyl)-3-methoxy-N,5,6-trimethylhepta-1,3-dien-1-amine is sourced from PubChem (CID 143742864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).