(1E,3Z)-5-(3,5-difluorocyclohexa-1,5-dien-1-yl)hexa-1,3,5-triene-1,2-diamine

C12H14F2N2 — CID 89224155

IUPAC(1E,3Z)-5-(3,5-difluorocyclohexa-1,5-dien-1-yl)hexa-1,3,5-triene-1,2-diamine
SMILESC=C(/C=C\C(N)=C/N)C1=CC(F)CC(F)=C1
InChIInChI=1S/C12H14F2N2/c1-8(2-3-12(16)7-15)9-4-10(13)6-11(14)5-9/h2-5,7,10H,1,6,15-16H2/b3-2-,12-7+
InChIKeyXVHDGZJNLDDNBU-HDOHEQDKSA-N
MW224.25 g/mol
LogP2.38
Rot. Bonds3

About (1E,3Z)-5-(3,5-difluorocyclohexa-1,5-dien-1-yl)hexa-1,3,5-triene-1,2-diamine

(1E,3Z)-5-(3,5-difluorocyclohexa-1,5-dien-1-yl)hexa-1,3,5-triene-1,2-diamine (PubChem CID 89224155) has the molecular formula C12H14F2N2 and a molecular weight of 224.25 g/mol. Its IUPAC name is (1E,3Z)-5-(3,5-difluorocyclohexa-1,5-dien-1-yl)hexa-1,3,5-triene-1,2-diamine.

Molecular Properties

Compound Name(1E,3Z)-5-(3,5-difluorocyclohexa-1,5-dien-1-yl)hexa-1,3,5-triene-1,2-diamine
PubChem CID89224155
Molecular FormulaC12H14F2N2
Molecular Weight224.25 g/mol
Exact Mass224.11
IUPAC Name(1E,3Z)-5-(3,5-difluorocyclohexa-1,5-dien-1-yl)hexa-1,3,5-triene-1,2-diamine
SMILESC=C(/C=C\C(N)=C/N)C1=CC(F)CC(F)=C1
InChIInChI=1S/C12H14F2N2/c1-8(2-3-12(16)7-15)9-4-10(13)6-11(14)5-9/h2-5,7,10H,1,6,15-16H2/b3-2-,12-7+
InChIKeyXVHDGZJNLDDNBU-HDOHEQDKSA-N
XLogP2.38
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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,3Z)-5-(3,5-difluorocyclohexa-1,5-dien-1-yl)hexa-1,3,5-triene-1,2-diamine?
The IUPAC name of (1E,3Z)-5-(3,5-difluorocyclohexa-1,5-dien-1-yl)hexa-1,3,5-triene-1,2-diamine (CID 89224155) is (1E,3Z)-5-(3,5-difluorocyclohexa-1,5-dien-1-yl)hexa-1,3,5-triene-1,2-diamine.
What is the SMILES notation for (1E,3Z)-5-(3,5-difluorocyclohexa-1,5-dien-1-yl)hexa-1,3,5-triene-1,2-diamine?
The canonical SMILES for (1E,3Z)-5-(3,5-difluorocyclohexa-1,5-dien-1-yl)hexa-1,3,5-triene-1,2-diamine is C=C(/C=C\C(N)=C/N)C1=CC(F)CC(F)=C1.
What is the InChIKey of (1E,3Z)-5-(3,5-difluorocyclohexa-1,5-dien-1-yl)hexa-1,3,5-triene-1,2-diamine?
The InChIKey is XVHDGZJNLDDNBU-HDOHEQDKSA-N. The full InChI is InChI=1S/C12H14F2N2/c1-8(2-3-12(16)7-15)9-4-10(13)6-11(14)5-9/h2-5,7,10H,1,6,15-16H2/b3-2-,12-7+.
What are the key properties of (1E,3Z)-5-(3,5-difluorocyclohexa-1,5-dien-1-yl)hexa-1,3,5-triene-1,2-diamine?
(1E,3Z)-5-(3,5-difluorocyclohexa-1,5-dien-1-yl)hexa-1,3,5-triene-1,2-diamine has a molecular weight of 224.25 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-5-(3,5-difluorocyclohexa-1,5-dien-1-yl)hexa-1,3,5-triene-1,2-diamine is sourced from PubChem (CID 89224155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).