(E)-3-chloro-N-[(E)-1,1,1-trifluorohex-2-en-2-yl]but-2-en-1-imine

C10H13ClF3N — CID 171557687

IUPAC(E)-3-chloro-N-[(E)-1,1,1-trifluorohex-2-en-2-yl]but-2-en-1-imine
SMILESCCC/C=C(/N=C/C=C(\C)Cl)C(F)(F)F
InChIInChI=1S/C10H13ClF3N/c1-3-4-5-9(10(12,13)14)15-7-6-8(2)11/h5-7H,3-4H2,1-2H3/b8-6+,9-5+,15-7+
InChIKeyQTTWLDZRLCKKEQ-DKOKTEPSSA-N
MW239.67 g/mol
LogP4.45
Rot. Bonds4

About (E)-3-chloro-N-[(E)-1,1,1-trifluorohex-2-en-2-yl]but-2-en-1-imine

(E)-3-chloro-N-[(E)-1,1,1-trifluorohex-2-en-2-yl]but-2-en-1-imine (PubChem CID 171557687) has the molecular formula C10H13ClF3N and a molecular weight of 239.67 g/mol. Its IUPAC name is (E)-3-chloro-N-[(E)-1,1,1-trifluorohex-2-en-2-yl]but-2-en-1-imine.

Molecular Properties

Compound Name(E)-3-chloro-N-[(E)-1,1,1-trifluorohex-2-en-2-yl]but-2-en-1-imine
PubChem CID171557687
Molecular FormulaC10H13ClF3N
Molecular Weight239.67 g/mol
Exact Mass239.07
IUPAC Name(E)-3-chloro-N-[(E)-1,1,1-trifluorohex-2-en-2-yl]but-2-en-1-imine
SMILESCCC/C=C(/N=C/C=C(\C)Cl)C(F)(F)F
InChIInChI=1S/C10H13ClF3N/c1-3-4-5-9(10(12,13)14)15-7-6-8(2)11/h5-7H,3-4H2,1-2H3/b8-6+,9-5+,15-7+
InChIKeyQTTWLDZRLCKKEQ-DKOKTEPSSA-N
XLogP4.45
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.67
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (E)-3-chloro-N-[(E)-1,1,1-trifluorohex-2-en-2-yl]but-2-en-1-imine with MolForge

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Related Compounds

(Z)-N-[(Z)-1,1,1-trifluoropent-2-en-2-yl]but-2-en-1-imine
CID 166528353
N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]pent-2-en-1-imine
CID 169977725
(E)-4,4,4-trifluoro-3-methyl-N-[(E)-1,1,1-trifluoropent-2-en-2-yl]but-2-en-1-imine
CID 170098100
(Z)-N-[(E)-1,1,1-trifluoropent-2-en-2-yl]but-2-en-1-imine
CID 170098977
(E)-4-chloro-1,1,1-trifluoro-N-prop-1-en-2-ylpent-3-en-2-imine;propane
CID 170732020
(E)-3-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)pent-2-en-1-imine
CID 162587415
(E)-4,4,4-trifluoro-3-methyl-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine
CID 168972294
(E)-4-chloro-1,1,1-trifluoro-N-prop-1-en-2-ylpent-3-en-2-imine
CID 170732021
3-(ethylideneamino)-N-methylpent-2-enimidoyl chloride
CID 91363412
(E)-2-chloro-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine
CID 168972300
(E)-3-chloro-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine
CID 168972432

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-N-[(E)-1,1,1-trifluorohex-2-en-2-yl]but-2-en-1-imine?
The IUPAC name of (E)-3-chloro-N-[(E)-1,1,1-trifluorohex-2-en-2-yl]but-2-en-1-imine (CID 171557687) is (E)-3-chloro-N-[(E)-1,1,1-trifluorohex-2-en-2-yl]but-2-en-1-imine.
What is the SMILES notation for (E)-3-chloro-N-[(E)-1,1,1-trifluorohex-2-en-2-yl]but-2-en-1-imine?
The canonical SMILES for (E)-3-chloro-N-[(E)-1,1,1-trifluorohex-2-en-2-yl]but-2-en-1-imine is CCC/C=C(/N=C/C=C(\C)Cl)C(F)(F)F.
What is the InChIKey of (E)-3-chloro-N-[(E)-1,1,1-trifluorohex-2-en-2-yl]but-2-en-1-imine?
The InChIKey is QTTWLDZRLCKKEQ-DKOKTEPSSA-N. The full InChI is InChI=1S/C10H13ClF3N/c1-3-4-5-9(10(12,13)14)15-7-6-8(2)11/h5-7H,3-4H2,1-2H3/b8-6+,9-5+,15-7+.
What are the key properties of (E)-3-chloro-N-[(E)-1,1,1-trifluorohex-2-en-2-yl]but-2-en-1-imine?
(E)-3-chloro-N-[(E)-1,1,1-trifluorohex-2-en-2-yl]but-2-en-1-imine has a molecular weight of 239.67 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-N-[(E)-1,1,1-trifluorohex-2-en-2-yl]but-2-en-1-imine is sourced from PubChem (CID 171557687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).