(3E)-2-(3-fluorocyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-3-amine

C12H14FN — CID 143697707

IUPAC(3E)-2-(3-fluorocyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-3-amine
SMILESC=C/C=C(/N)C(=C)C1=CC(F)=CCC1
InChIInChI=1S/C12H14FN/c1-3-5-12(14)9(2)10-6-4-7-11(13)8-10/h3,5,7-8H,1-2,4,6,14H2/b12-5+
InChIKeyORMBFYJRXDUJIT-LFYBBSHMSA-N
MW191.25 g/mol
LogP3.14
Rot. Bonds3

About (3E)-2-(3-fluorocyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-3-amine

(3E)-2-(3-fluorocyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-3-amine (PubChem CID 143697707) has the molecular formula C12H14FN and a molecular weight of 191.25 g/mol. Its IUPAC name is (3E)-2-(3-fluorocyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(3E)-2-(3-fluorocyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-3-amine
PubChem CID143697707
Molecular FormulaC12H14FN
Molecular Weight191.25 g/mol
Exact Mass191.11
IUPAC Name(3E)-2-(3-fluorocyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-3-amine
SMILESC=C/C=C(/N)C(=C)C1=CC(F)=CCC1
InChIInChI=1S/C12H14FN/c1-3-5-12(14)9(2)10-6-4-7-11(13)8-10/h3,5,7-8H,1-2,4,6,14H2/b12-5+
InChIKeyORMBFYJRXDUJIT-LFYBBSHMSA-N
XLogP3.14
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 53.14
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 (3E)-2-(3-fluorocyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-3-amine?
The IUPAC name of (3E)-2-(3-fluorocyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-3-amine (CID 143697707) is (3E)-2-(3-fluorocyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-3-amine.
What is the SMILES notation for (3E)-2-(3-fluorocyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-3-amine?
The canonical SMILES for (3E)-2-(3-fluorocyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-3-amine is C=C/C=C(/N)C(=C)C1=CC(F)=CCC1.
What is the InChIKey of (3E)-2-(3-fluorocyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-3-amine?
The InChIKey is ORMBFYJRXDUJIT-LFYBBSHMSA-N. The full InChI is InChI=1S/C12H14FN/c1-3-5-12(14)9(2)10-6-4-7-11(13)8-10/h3,5,7-8H,1-2,4,6,14H2/b12-5+.
What are the key properties of (3E)-2-(3-fluorocyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-3-amine?
(3E)-2-(3-fluorocyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-3-amine has a molecular weight of 191.25 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-(3-fluorocyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-3-amine is sourced from PubChem (CID 143697707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).