(3E)-5-(4-fluorocyclohexa-1,3-dien-1-yl)hexa-1,3,5-triene-2,3-diamine

C12H15FN2 — CID 168913934

IUPAC(3E)-5-(4-fluorocyclohexa-1,3-dien-1-yl)hexa-1,3,5-triene-2,3-diamine
SMILESC=C(/C=C(/N)C(=C)N)C1=CC=C(F)CC1
InChIInChI=1S/C12H15FN2/c1-8(7-12(15)9(2)14)10-3-5-11(13)6-4-10/h3,5,7H,1-2,4,6,14-15H2/b12-7+
InChIKeyNCVZJIGXHHTPRW-KPKJPENVSA-N
MW206.26 g/mol
LogP2.43
Rot. Bonds3

About (3E)-5-(4-fluorocyclohexa-1,3-dien-1-yl)hexa-1,3,5-triene-2,3-diamine

(3E)-5-(4-fluorocyclohexa-1,3-dien-1-yl)hexa-1,3,5-triene-2,3-diamine (PubChem CID 168913934) has the molecular formula C12H15FN2 and a molecular weight of 206.26 g/mol. Its IUPAC name is (3E)-5-(4-fluorocyclohexa-1,3-dien-1-yl)hexa-1,3,5-triene-2,3-diamine.

Molecular Properties

Compound Name(3E)-5-(4-fluorocyclohexa-1,3-dien-1-yl)hexa-1,3,5-triene-2,3-diamine
PubChem CID168913934
Molecular FormulaC12H15FN2
Molecular Weight206.26 g/mol
Exact Mass206.12
IUPAC Name(3E)-5-(4-fluorocyclohexa-1,3-dien-1-yl)hexa-1,3,5-triene-2,3-diamine
SMILESC=C(/C=C(/N)C(=C)N)C1=CC=C(F)CC1
InChIInChI=1S/C12H15FN2/c1-8(7-12(15)9(2)14)10-3-5-11(13)6-4-10/h3,5,7H,1-2,4,6,14-15H2/b12-7+
InChIKeyNCVZJIGXHHTPRW-KPKJPENVSA-N
XLogP2.43
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 52.43
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 (3E)-5-(4-fluorocyclohexa-1,3-dien-1-yl)hexa-1,3,5-triene-2,3-diamine?
The IUPAC name of (3E)-5-(4-fluorocyclohexa-1,3-dien-1-yl)hexa-1,3,5-triene-2,3-diamine (CID 168913934) is (3E)-5-(4-fluorocyclohexa-1,3-dien-1-yl)hexa-1,3,5-triene-2,3-diamine.
What is the SMILES notation for (3E)-5-(4-fluorocyclohexa-1,3-dien-1-yl)hexa-1,3,5-triene-2,3-diamine?
The canonical SMILES for (3E)-5-(4-fluorocyclohexa-1,3-dien-1-yl)hexa-1,3,5-triene-2,3-diamine is C=C(/C=C(/N)C(=C)N)C1=CC=C(F)CC1.
What is the InChIKey of (3E)-5-(4-fluorocyclohexa-1,3-dien-1-yl)hexa-1,3,5-triene-2,3-diamine?
The InChIKey is NCVZJIGXHHTPRW-KPKJPENVSA-N. The full InChI is InChI=1S/C12H15FN2/c1-8(7-12(15)9(2)14)10-3-5-11(13)6-4-10/h3,5,7H,1-2,4,6,14-15H2/b12-7+.
What are the key properties of (3E)-5-(4-fluorocyclohexa-1,3-dien-1-yl)hexa-1,3,5-triene-2,3-diamine?
(3E)-5-(4-fluorocyclohexa-1,3-dien-1-yl)hexa-1,3,5-triene-2,3-diamine has a molecular weight of 206.26 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-(4-fluorocyclohexa-1,3-dien-1-yl)hexa-1,3,5-triene-2,3-diamine is sourced from PubChem (CID 168913934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).