(4E)-5-fluoro-2,6-dimethylhepta-2,4,6-trien-3-amine

C9H14FN — CID 170630177

IUPAC(4E)-5-fluoro-2,6-dimethylhepta-2,4,6-trien-3-amine
SMILESC=C(C)/C(F)=C\C(N)=C(C)C
InChIInChI=1S/C9H14FN/c1-6(2)8(10)5-9(11)7(3)4/h5H,1,11H2,2-4H3/b8-5+
InChIKeyDLUOOFPXKZFQEF-VMPITWQZSA-N
MW155.22 g/mol
LogP2.67
Rot. Bonds2

About (4E)-5-fluoro-2,6-dimethylhepta-2,4,6-trien-3-amine

(4E)-5-fluoro-2,6-dimethylhepta-2,4,6-trien-3-amine (PubChem CID 170630177) has the molecular formula C9H14FN and a molecular weight of 155.22 g/mol. Its IUPAC name is (4E)-5-fluoro-2,6-dimethylhepta-2,4,6-trien-3-amine.

Molecular Properties

Compound Name(4E)-5-fluoro-2,6-dimethylhepta-2,4,6-trien-3-amine
PubChem CID170630177
Molecular FormulaC9H14FN
Molecular Weight155.22 g/mol
Exact Mass155.11
IUPAC Name(4E)-5-fluoro-2,6-dimethylhepta-2,4,6-trien-3-amine
SMILESC=C(C)/C(F)=C\C(N)=C(C)C
InChIInChI=1S/C9H14FN/c1-6(2)8(10)5-9(11)7(3)4/h5H,1,11H2,2-4H3/b8-5+
InChIKeyDLUOOFPXKZFQEF-VMPITWQZSA-N
XLogP2.67
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 52.67
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 (4E)-5-fluoro-2,6-dimethylhepta-2,4,6-trien-3-amine?
The IUPAC name of (4E)-5-fluoro-2,6-dimethylhepta-2,4,6-trien-3-amine (CID 170630177) is (4E)-5-fluoro-2,6-dimethylhepta-2,4,6-trien-3-amine.
What is the SMILES notation for (4E)-5-fluoro-2,6-dimethylhepta-2,4,6-trien-3-amine?
The canonical SMILES for (4E)-5-fluoro-2,6-dimethylhepta-2,4,6-trien-3-amine is C=C(C)/C(F)=C\C(N)=C(C)C.
What is the InChIKey of (4E)-5-fluoro-2,6-dimethylhepta-2,4,6-trien-3-amine?
The InChIKey is DLUOOFPXKZFQEF-VMPITWQZSA-N. The full InChI is InChI=1S/C9H14FN/c1-6(2)8(10)5-9(11)7(3)4/h5H,1,11H2,2-4H3/b8-5+.
What are the key properties of (4E)-5-fluoro-2,6-dimethylhepta-2,4,6-trien-3-amine?
(4E)-5-fluoro-2,6-dimethylhepta-2,4,6-trien-3-amine has a molecular weight of 155.22 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-fluoro-2,6-dimethylhepta-2,4,6-trien-3-amine is sourced from PubChem (CID 170630177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).