(E)-(1-amino-2,2,3,3,4,4,4-heptafluorobutylidene)-[(Z)-1-chloro-2-phenylbut-1-enyl]azanium chloride

C14H13Cl2F7N2 — CID 134921542

IUPAC(E)-(1-amino-2,2,3,3,4,4,4-heptafluorobutylidene)-[(Z)-1-chloro-2-phenylbut-1-enyl]azanium chloride
SMILESCC/C(=C(Cl)\[NH+]=C(\N)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1.[Cl-]
InChIInChI=1S/C14H12ClF7N2.ClH/c1-2-9(8-6-4-3-5-7-8)10(15)24-11(23)12(16,17)13(18,19)14(20,21)22;/h3-7H,2H2,1H3,(H2,23,24);1H/b10-9+;
InChIKeyRTTZKZOBIGKAIW-RRABGKBLSA-N
MW413.16 g/mol
LogP0.28
Rot. Bonds5

About (E)-(1-amino-2,2,3,3,4,4,4-heptafluorobutylidene)-[(Z)-1-chloro-2-phenylbut-1-enyl]azanium chloride

(E)-(1-amino-2,2,3,3,4,4,4-heptafluorobutylidene)-[(Z)-1-chloro-2-phenylbut-1-enyl]azanium chloride (PubChem CID 134921542) has the molecular formula C14H13Cl2F7N2 and a molecular weight of 413.16 g/mol. Its IUPAC name is (E)-(1-amino-2,2,3,3,4,4,4-heptafluorobutylidene)-[(Z)-1-chloro-2-phenylbut-1-enyl]azanium chloride.

Molecular Properties

Compound Name(E)-(1-amino-2,2,3,3,4,4,4-heptafluorobutylidene)-[(Z)-1-chloro-2-phenylbut-1-enyl]azanium chloride
PubChem CID134921542
Molecular FormulaC14H13Cl2F7N2
Molecular Weight413.16 g/mol
Exact Mass412.03
IUPAC Name(E)-(1-amino-2,2,3,3,4,4,4-heptafluorobutylidene)-[(Z)-1-chloro-2-phenylbut-1-enyl]azanium chloride
SMILESCC/C(=C(Cl)\[NH+]=C(\N)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1.[Cl-]
InChIInChI=1S/C14H12ClF7N2.ClH/c1-2-9(8-6-4-3-5-7-8)10(15)24-11(23)12(16,17)13(18,19)14(20,21)22;/h3-7H,2H2,1H3,(H2,23,24);1H/b10-9+;
InChIKeyRTTZKZOBIGKAIW-RRABGKBLSA-N
XLogP0.28
TPSA39.99 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.16
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

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4-[1-(4-aminophenyl)-2-phenylbut-1-enyl]aniline
CID 72701917
(E)-1-methoxy-N,N-dimethyl-2-phenylbut-1-en-1-amine
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CID 67236453

Frequently Asked Questions

What is the IUPAC name of (E)-(1-amino-2,2,3,3,4,4,4-heptafluorobutylidene)-[(Z)-1-chloro-2-phenylbut-1-enyl]azanium chloride?
The IUPAC name of (E)-(1-amino-2,2,3,3,4,4,4-heptafluorobutylidene)-[(Z)-1-chloro-2-phenylbut-1-enyl]azanium chloride (CID 134921542) is (E)-(1-amino-2,2,3,3,4,4,4-heptafluorobutylidene)-[(Z)-1-chloro-2-phenylbut-1-enyl]azanium chloride.
What is the SMILES notation for (E)-(1-amino-2,2,3,3,4,4,4-heptafluorobutylidene)-[(Z)-1-chloro-2-phenylbut-1-enyl]azanium chloride?
The canonical SMILES for (E)-(1-amino-2,2,3,3,4,4,4-heptafluorobutylidene)-[(Z)-1-chloro-2-phenylbut-1-enyl]azanium chloride is CC/C(=C(Cl)\[NH+]=C(\N)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1.[Cl-].
What is the InChIKey of (E)-(1-amino-2,2,3,3,4,4,4-heptafluorobutylidene)-[(Z)-1-chloro-2-phenylbut-1-enyl]azanium chloride?
The InChIKey is RTTZKZOBIGKAIW-RRABGKBLSA-N. The full InChI is InChI=1S/C14H12ClF7N2.ClH/c1-2-9(8-6-4-3-5-7-8)10(15)24-11(23)12(16,17)13(18,19)14(20,21)22;/h3-7H,2H2,1H3,(H2,23,24);1H/b10-9+;.
What are the key properties of (E)-(1-amino-2,2,3,3,4,4,4-heptafluorobutylidene)-[(Z)-1-chloro-2-phenylbut-1-enyl]azanium chloride?
(E)-(1-amino-2,2,3,3,4,4,4-heptafluorobutylidene)-[(Z)-1-chloro-2-phenylbut-1-enyl]azanium chloride has a molecular weight of 413.16 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-(1-amino-2,2,3,3,4,4,4-heptafluorobutylidene)-[(Z)-1-chloro-2-phenylbut-1-enyl]azanium chloride is sourced from PubChem (CID 134921542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).