(1E,3E,5Z)-5-(3,4-dichlorophenyl)-1-fluorohepta-1,3,5-trien-4-amine

C13H12Cl2FN — CID 146328602

IUPAC(1E,3E,5Z)-5-(3,4-dichlorophenyl)-1-fluorohepta-1,3,5-trien-4-amine
SMILESC/C=C(C(\N)=C/C=C/F)/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H12Cl2FN/c1-2-10(13(17)4-3-7-16)9-5-6-11(14)12(15)8-9/h2-8H,17H2,1H3/b7-3+,10-2-,13-4+
InChIKeyABDSFCVQUASCHA-LVSCFDBMSA-N
MW272.15 g/mol
LogP4.72
Rot. Bonds3

About (1E,3E,5Z)-5-(3,4-dichlorophenyl)-1-fluorohepta-1,3,5-trien-4-amine

(1E,3E,5Z)-5-(3,4-dichlorophenyl)-1-fluorohepta-1,3,5-trien-4-amine (PubChem CID 146328602) has the molecular formula C13H12Cl2FN and a molecular weight of 272.15 g/mol. Its IUPAC name is (1E,3E,5Z)-5-(3,4-dichlorophenyl)-1-fluorohepta-1,3,5-trien-4-amine.

Molecular Properties

Compound Name(1E,3E,5Z)-5-(3,4-dichlorophenyl)-1-fluorohepta-1,3,5-trien-4-amine
PubChem CID146328602
Molecular FormulaC13H12Cl2FN
Molecular Weight272.15 g/mol
Exact Mass271.03
IUPAC Name(1E,3E,5Z)-5-(3,4-dichlorophenyl)-1-fluorohepta-1,3,5-trien-4-amine
SMILESC/C=C(C(\N)=C/C=C/F)/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H12Cl2FN/c1-2-10(13(17)4-3-7-16)9-5-6-11(14)12(15)8-9/h2-8H,17H2,1H3/b7-3+,10-2-,13-4+
InChIKeyABDSFCVQUASCHA-LVSCFDBMSA-N
XLogP4.72
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.15
LogP ≤ 54.72
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 (1E,3E,5Z)-5-(3,4-dichlorophenyl)-1-fluorohepta-1,3,5-trien-4-amine?
The IUPAC name of (1E,3E,5Z)-5-(3,4-dichlorophenyl)-1-fluorohepta-1,3,5-trien-4-amine (CID 146328602) is (1E,3E,5Z)-5-(3,4-dichlorophenyl)-1-fluorohepta-1,3,5-trien-4-amine.
What is the SMILES notation for (1E,3E,5Z)-5-(3,4-dichlorophenyl)-1-fluorohepta-1,3,5-trien-4-amine?
The canonical SMILES for (1E,3E,5Z)-5-(3,4-dichlorophenyl)-1-fluorohepta-1,3,5-trien-4-amine is C/C=C(C(\N)=C/C=C/F)/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (1E,3E,5Z)-5-(3,4-dichlorophenyl)-1-fluorohepta-1,3,5-trien-4-amine?
The InChIKey is ABDSFCVQUASCHA-LVSCFDBMSA-N. The full InChI is InChI=1S/C13H12Cl2FN/c1-2-10(13(17)4-3-7-16)9-5-6-11(14)12(15)8-9/h2-8H,17H2,1H3/b7-3+,10-2-,13-4+.
What are the key properties of (1E,3E,5Z)-5-(3,4-dichlorophenyl)-1-fluorohepta-1,3,5-trien-4-amine?
(1E,3E,5Z)-5-(3,4-dichlorophenyl)-1-fluorohepta-1,3,5-trien-4-amine has a molecular weight of 272.15 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,5Z)-5-(3,4-dichlorophenyl)-1-fluorohepta-1,3,5-trien-4-amine is sourced from PubChem (CID 146328602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).