(E)-N-[(E)-3-chlorobut-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine

C9H11ClF3N — CID 142010073

IUPAC(E)-N-[(E)-3-chlorobut-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
SMILESC/C=C(\C=N\C(C)=C(/C)Cl)C(F)(F)F
InChIInChI=1S/C9H11ClF3N/c1-4-8(9(11,12)13)5-14-7(3)6(2)10/h4-5H,1-3H3/b7-6+,8-4+,14-5+
InChIKeyVMJROHJYWKAIRJ-GYXQHBAKSA-N
MW225.64 g/mol
LogP4.06
Rot. Bonds2

About (E)-N-[(E)-3-chlorobut-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine

(E)-N-[(E)-3-chlorobut-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine (PubChem CID 142010073) has the molecular formula C9H11ClF3N and a molecular weight of 225.64 g/mol. Its IUPAC name is (E)-N-[(E)-3-chlorobut-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine.

Molecular Properties

Compound Name(E)-N-[(E)-3-chlorobut-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
PubChem CID142010073
Molecular FormulaC9H11ClF3N
Molecular Weight225.64 g/mol
Exact Mass225.05
IUPAC Name(E)-N-[(E)-3-chlorobut-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
SMILESC/C=C(\C=N\C(C)=C(/C)Cl)C(F)(F)F
InChIInChI=1S/C9H11ClF3N/c1-4-8(9(11,12)13)5-14-7(3)6(2)10/h4-5H,1-3H3/b7-6+,8-4+,14-5+
InChIKeyVMJROHJYWKAIRJ-GYXQHBAKSA-N
XLogP4.06
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.64
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(E)-1-chloroprop-1-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 142010064
ethane;2-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)prop-2-en-1-imine
CID 142067132
(E)-N-prop-1-en-2-yl-2-(trifluoromethyl)but-2-en-1-imine
CID 142285293
ethane;N-prop-1-en-2-yl-2-(trifluoromethyl)prop-2-en-1-imine
CID 143383181
ethane;2-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]prop-2-en-1-imine
CID 144896047
2-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]prop-2-en-1-imine
CID 144896048
(2E)-4-chloro-N-propyl-2-(trifluoromethyl)penta-2,4-dien-1-imine
CID 169645911
3-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)but-2-en-1-imine
CID 144157903
(E)-N-(1-chloropropan-2-yl)-2-(trifluoromethyl)but-2-en-1-imine
CID 162565557

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E)-3-chlorobut-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine?
The IUPAC name of (E)-N-[(E)-3-chlorobut-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine (CID 142010073) is (E)-N-[(E)-3-chlorobut-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine.
What is the SMILES notation for (E)-N-[(E)-3-chlorobut-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine?
The canonical SMILES for (E)-N-[(E)-3-chlorobut-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine is C/C=C(\C=N\C(C)=C(/C)Cl)C(F)(F)F.
What is the InChIKey of (E)-N-[(E)-3-chlorobut-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine?
The InChIKey is VMJROHJYWKAIRJ-GYXQHBAKSA-N. The full InChI is InChI=1S/C9H11ClF3N/c1-4-8(9(11,12)13)5-14-7(3)6(2)10/h4-5H,1-3H3/b7-6+,8-4+,14-5+.
What are the key properties of (E)-N-[(E)-3-chlorobut-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine?
(E)-N-[(E)-3-chlorobut-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine has a molecular weight of 225.64 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-3-chlorobut-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine is sourced from PubChem (CID 142010073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).