(E)-N-(1-chloropropan-2-yl)-2-(trifluoromethyl)but-2-en-1-imine

C8H11ClF3N — CID 162565557

IUPAC(E)-N-(1-chloropropan-2-yl)-2-(trifluoromethyl)but-2-en-1-imine
SMILESC/C=C(\C=N\C(C)CCl)C(F)(F)F
InChIInChI=1S/C8H11ClF3N/c1-3-7(8(10,11)12)5-13-6(2)4-9/h3,5-6H,4H2,1-2H3/b7-3+,13-5+
InChIKeyUPUFTJFTNODLAP-IDXMKELPSA-N
MW213.63 g/mol
LogP3.19
Rot. Bonds3

About (E)-N-(1-chloropropan-2-yl)-2-(trifluoromethyl)but-2-en-1-imine

(E)-N-(1-chloropropan-2-yl)-2-(trifluoromethyl)but-2-en-1-imine (PubChem CID 162565557) has the molecular formula C8H11ClF3N and a molecular weight of 213.63 g/mol. Its IUPAC name is (E)-N-(1-chloropropan-2-yl)-2-(trifluoromethyl)but-2-en-1-imine.

Molecular Properties

Compound Name(E)-N-(1-chloropropan-2-yl)-2-(trifluoromethyl)but-2-en-1-imine
PubChem CID162565557
Molecular FormulaC8H11ClF3N
Molecular Weight213.63 g/mol
Exact Mass213.05
IUPAC Name(E)-N-(1-chloropropan-2-yl)-2-(trifluoromethyl)but-2-en-1-imine
SMILESC/C=C(\C=N\C(C)CCl)C(F)(F)F
InChIInChI=1S/C8H11ClF3N/c1-3-7(8(10,11)12)5-13-6(2)4-9/h3,5-6H,4H2,1-2H3/b7-3+,13-5+
InChIKeyUPUFTJFTNODLAP-IDXMKELPSA-N
XLogP3.19
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.63
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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
(E)-N-[(E)-3-chlorobut-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 142010073

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-chloropropan-2-yl)-2-(trifluoromethyl)but-2-en-1-imine?
The IUPAC name of (E)-N-(1-chloropropan-2-yl)-2-(trifluoromethyl)but-2-en-1-imine (CID 162565557) is (E)-N-(1-chloropropan-2-yl)-2-(trifluoromethyl)but-2-en-1-imine.
What is the SMILES notation for (E)-N-(1-chloropropan-2-yl)-2-(trifluoromethyl)but-2-en-1-imine?
The canonical SMILES for (E)-N-(1-chloropropan-2-yl)-2-(trifluoromethyl)but-2-en-1-imine is C/C=C(\C=N\C(C)CCl)C(F)(F)F.
What is the InChIKey of (E)-N-(1-chloropropan-2-yl)-2-(trifluoromethyl)but-2-en-1-imine?
The InChIKey is UPUFTJFTNODLAP-IDXMKELPSA-N. The full InChI is InChI=1S/C8H11ClF3N/c1-3-7(8(10,11)12)5-13-6(2)4-9/h3,5-6H,4H2,1-2H3/b7-3+,13-5+.
What are the key properties of (E)-N-(1-chloropropan-2-yl)-2-(trifluoromethyl)but-2-en-1-imine?
(E)-N-(1-chloropropan-2-yl)-2-(trifluoromethyl)but-2-en-1-imine has a molecular weight of 213.63 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-chloropropan-2-yl)-2-(trifluoromethyl)but-2-en-1-imine is sourced from PubChem (CID 162565557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).