(1E,3Z,6E)-1-chloro-5-fluoro-2,3-dimethyl-6-[(methylideneamino)methylidene]octa-1,3,7-triene-1,4-diamine

C12H17ClFN3 — CID 169190000

IUPAC(1E,3Z,6E)-1-chloro-5-fluoro-2,3-dimethyl-6-[(methylideneamino)methylidene]octa-1,3,7-triene-1,4-diamine
SMILESC=C/C(=C\N=C)C(F)/C(N)=C(C)/C(C)=C(\N)Cl
InChIInChI=1S/C12H17ClFN3/c1-5-9(6-17-4)10(14)11(15)7(2)8(3)12(13)16/h5-6,10H,1,4,15-16H2,2-3H3/b9-6+,11-7-,12-8-
InChIKeyOHPSMGVVWCVDJN-XXUGXXOISA-N
MW257.74 g/mol
LogP2.76
Rot. Bonds5

About (1E,3Z,6E)-1-chloro-5-fluoro-2,3-dimethyl-6-[(methylideneamino)methylidene]octa-1,3,7-triene-1,4-diamine

(1E,3Z,6E)-1-chloro-5-fluoro-2,3-dimethyl-6-[(methylideneamino)methylidene]octa-1,3,7-triene-1,4-diamine (PubChem CID 169190000) has the molecular formula C12H17ClFN3 and a molecular weight of 257.74 g/mol. Its IUPAC name is (1E,3Z,6E)-1-chloro-5-fluoro-2,3-dimethyl-6-[(methylideneamino)methylidene]octa-1,3,7-triene-1,4-diamine.

Molecular Properties

Compound Name(1E,3Z,6E)-1-chloro-5-fluoro-2,3-dimethyl-6-[(methylideneamino)methylidene]octa-1,3,7-triene-1,4-diamine
PubChem CID169190000
Molecular FormulaC12H17ClFN3
Molecular Weight257.74 g/mol
Exact Mass257.11
IUPAC Name(1E,3Z,6E)-1-chloro-5-fluoro-2,3-dimethyl-6-[(methylideneamino)methylidene]octa-1,3,7-triene-1,4-diamine
SMILESC=C/C(=C\N=C)C(F)/C(N)=C(C)/C(C)=C(\N)Cl
InChIInChI=1S/C12H17ClFN3/c1-5-9(6-17-4)10(14)11(15)7(2)8(3)12(13)16/h5-6,10H,1,4,15-16H2,2-3H3/b9-6+,11-7-,12-8-
InChIKeyOHPSMGVVWCVDJN-XXUGXXOISA-N
XLogP2.76
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (1E,3Z,6E)-1-chloro-5-fluoro-2,3-dimethyl-6-[(methylideneamino)methylidene]octa-1,3,7-triene-1,4-diamine?
The IUPAC name of (1E,3Z,6E)-1-chloro-5-fluoro-2,3-dimethyl-6-[(methylideneamino)methylidene]octa-1,3,7-triene-1,4-diamine (CID 169190000) is (1E,3Z,6E)-1-chloro-5-fluoro-2,3-dimethyl-6-[(methylideneamino)methylidene]octa-1,3,7-triene-1,4-diamine.
What is the SMILES notation for (1E,3Z,6E)-1-chloro-5-fluoro-2,3-dimethyl-6-[(methylideneamino)methylidene]octa-1,3,7-triene-1,4-diamine?
The canonical SMILES for (1E,3Z,6E)-1-chloro-5-fluoro-2,3-dimethyl-6-[(methylideneamino)methylidene]octa-1,3,7-triene-1,4-diamine is C=C/C(=C\N=C)C(F)/C(N)=C(C)/C(C)=C(\N)Cl.
What is the InChIKey of (1E,3Z,6E)-1-chloro-5-fluoro-2,3-dimethyl-6-[(methylideneamino)methylidene]octa-1,3,7-triene-1,4-diamine?
The InChIKey is OHPSMGVVWCVDJN-XXUGXXOISA-N. The full InChI is InChI=1S/C12H17ClFN3/c1-5-9(6-17-4)10(14)11(15)7(2)8(3)12(13)16/h5-6,10H,1,4,15-16H2,2-3H3/b9-6+,11-7-,12-8-.
What are the key properties of (1E,3Z,6E)-1-chloro-5-fluoro-2,3-dimethyl-6-[(methylideneamino)methylidene]octa-1,3,7-triene-1,4-diamine?
(1E,3Z,6E)-1-chloro-5-fluoro-2,3-dimethyl-6-[(methylideneamino)methylidene]octa-1,3,7-triene-1,4-diamine has a molecular weight of 257.74 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z,6E)-1-chloro-5-fluoro-2,3-dimethyl-6-[(methylideneamino)methylidene]octa-1,3,7-triene-1,4-diamine is sourced from PubChem (CID 169190000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).