(2Z,4E)-5-(3,4-difluorophenyl)-N,3-dimethylhepta-2,4,6-trien-2-amine

C15H17F2N — CID 144500551

IUPAC(2Z,4E)-5-(3,4-difluorophenyl)-N,3-dimethylhepta-2,4,6-trien-2-amine
SMILESC=C/C(=C\C(C)=C(\C)NC)c1ccc(F)c(F)c1
InChIInChI=1S/C15H17F2N/c1-5-12(8-10(2)11(3)18-4)13-6-7-14(16)15(17)9-13/h5-9,18H,1H2,2-4H3/b11-10-,12-8+
InChIKeyOEHXRMZQILOGRS-WROCRQLKSA-N
MW249.30 g/mol
LogP4.05
Rot. Bonds4

About (2Z,4E)-5-(3,4-difluorophenyl)-N,3-dimethylhepta-2,4,6-trien-2-amine

(2Z,4E)-5-(3,4-difluorophenyl)-N,3-dimethylhepta-2,4,6-trien-2-amine (PubChem CID 144500551) has the molecular formula C15H17F2N and a molecular weight of 249.30 g/mol. Its IUPAC name is (2Z,4E)-5-(3,4-difluorophenyl)-N,3-dimethylhepta-2,4,6-trien-2-amine.

Molecular Properties

Compound Name(2Z,4E)-5-(3,4-difluorophenyl)-N,3-dimethylhepta-2,4,6-trien-2-amine
PubChem CID144500551
Molecular FormulaC15H17F2N
Molecular Weight249.30 g/mol
Exact Mass249.13
IUPAC Name(2Z,4E)-5-(3,4-difluorophenyl)-N,3-dimethylhepta-2,4,6-trien-2-amine
SMILESC=C/C(=C\C(C)=C(\C)NC)c1ccc(F)c(F)c1
InChIInChI=1S/C15H17F2N/c1-5-12(8-10(2)11(3)18-4)13-6-7-14(16)15(17)9-13/h5-9,18H,1H2,2-4H3/b11-10-,12-8+
InChIKeyOEHXRMZQILOGRS-WROCRQLKSA-N
XLogP4.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-(3,4-difluorophenyl)-N,3-dimethylhepta-2,4,6-trien-2-amine?
The IUPAC name of (2Z,4E)-5-(3,4-difluorophenyl)-N,3-dimethylhepta-2,4,6-trien-2-amine (CID 144500551) is (2Z,4E)-5-(3,4-difluorophenyl)-N,3-dimethylhepta-2,4,6-trien-2-amine.
What is the SMILES notation for (2Z,4E)-5-(3,4-difluorophenyl)-N,3-dimethylhepta-2,4,6-trien-2-amine?
The canonical SMILES for (2Z,4E)-5-(3,4-difluorophenyl)-N,3-dimethylhepta-2,4,6-trien-2-amine is C=C/C(=C\C(C)=C(\C)NC)c1ccc(F)c(F)c1.
What is the InChIKey of (2Z,4E)-5-(3,4-difluorophenyl)-N,3-dimethylhepta-2,4,6-trien-2-amine?
The InChIKey is OEHXRMZQILOGRS-WROCRQLKSA-N. The full InChI is InChI=1S/C15H17F2N/c1-5-12(8-10(2)11(3)18-4)13-6-7-14(16)15(17)9-13/h5-9,18H,1H2,2-4H3/b11-10-,12-8+.
What are the key properties of (2Z,4E)-5-(3,4-difluorophenyl)-N,3-dimethylhepta-2,4,6-trien-2-amine?
(2Z,4E)-5-(3,4-difluorophenyl)-N,3-dimethylhepta-2,4,6-trien-2-amine has a molecular weight of 249.30 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-(3,4-difluorophenyl)-N,3-dimethylhepta-2,4,6-trien-2-amine is sourced from PubChem (CID 144500551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).