(1Z,3E)-1-chloro-2-fluoro-1-(methylideneamino)penta-1,3-dien-3-amine

C6H8ClFN2 — CID 129096112

IUPAC(1Z,3E)-1-chloro-2-fluoro-1-(methylideneamino)penta-1,3-dien-3-amine
SMILESC=N/C(Cl)=C(F)\C(N)=C/C
InChIInChI=1S/C6H8ClFN2/c1-3-4(9)5(8)6(7)10-2/h3H,2,9H2,1H3/b4-3+,6-5+
InChIKeyFBRMOJUVXGZAFL-VNKDHWASSA-N
MW162.59 g/mol
LogP1.93
Rot. Bonds2

About (1Z,3E)-1-chloro-2-fluoro-1-(methylideneamino)penta-1,3-dien-3-amine

(1Z,3E)-1-chloro-2-fluoro-1-(methylideneamino)penta-1,3-dien-3-amine (PubChem CID 129096112) has the molecular formula C6H8ClFN2 and a molecular weight of 162.59 g/mol. Its IUPAC name is (1Z,3E)-1-chloro-2-fluoro-1-(methylideneamino)penta-1,3-dien-3-amine.

Molecular Properties

Compound Name(1Z,3E)-1-chloro-2-fluoro-1-(methylideneamino)penta-1,3-dien-3-amine
PubChem CID129096112
Molecular FormulaC6H8ClFN2
Molecular Weight162.59 g/mol
Exact Mass162.04
IUPAC Name(1Z,3E)-1-chloro-2-fluoro-1-(methylideneamino)penta-1,3-dien-3-amine
SMILESC=N/C(Cl)=C(F)\C(N)=C/C
InChIInChI=1S/C6H8ClFN2/c1-3-4(9)5(8)6(7)10-2/h3H,2,9H2,1H3/b4-3+,6-5+
InChIKeyFBRMOJUVXGZAFL-VNKDHWASSA-N
XLogP1.93
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.59
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-1-chloro-2-fluoro-1-(methylideneamino)penta-1,3-dien-3-amine?
The IUPAC name of (1Z,3E)-1-chloro-2-fluoro-1-(methylideneamino)penta-1,3-dien-3-amine (CID 129096112) is (1Z,3E)-1-chloro-2-fluoro-1-(methylideneamino)penta-1,3-dien-3-amine.
What is the SMILES notation for (1Z,3E)-1-chloro-2-fluoro-1-(methylideneamino)penta-1,3-dien-3-amine?
The canonical SMILES for (1Z,3E)-1-chloro-2-fluoro-1-(methylideneamino)penta-1,3-dien-3-amine is C=N/C(Cl)=C(F)\C(N)=C/C.
What is the InChIKey of (1Z,3E)-1-chloro-2-fluoro-1-(methylideneamino)penta-1,3-dien-3-amine?
The InChIKey is FBRMOJUVXGZAFL-VNKDHWASSA-N. The full InChI is InChI=1S/C6H8ClFN2/c1-3-4(9)5(8)6(7)10-2/h3H,2,9H2,1H3/b4-3+,6-5+.
What are the key properties of (1Z,3E)-1-chloro-2-fluoro-1-(methylideneamino)penta-1,3-dien-3-amine?
(1Z,3E)-1-chloro-2-fluoro-1-(methylideneamino)penta-1,3-dien-3-amine has a molecular weight of 162.59 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-1-chloro-2-fluoro-1-(methylideneamino)penta-1,3-dien-3-amine is sourced from PubChem (CID 129096112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).