1-[(E)-3-chloroprop-2-enyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-2-imine

C14H13Cl2F3N2 — CID 6444997

IUPAC1-[(E)-3-chloroprop-2-enyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-2-imine
SMILESFC(F)(F)c1cc(Cl)ccc1/N=C1/CCCN1C/C=C/Cl
InChIInChI=1S/C14H13Cl2F3N2/c15-6-2-8-21-7-1-3-13(21)20-12-5-4-10(16)9-11(12)14(17,18)19/h2,4-6,9H,1,3,7-8H2/b6-2+,20-13-
InChIKeyQHAGDIODZWSVTC-XWHWUYMDSA-N
MW337.17 g/mol
LogP5.24
Rot. Bonds3

About 1-[(E)-3-chloroprop-2-enyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-2-imine

1-[(E)-3-chloroprop-2-enyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-2-imine (PubChem CID 6444997) has the molecular formula C14H13Cl2F3N2 and a molecular weight of 337.17 g/mol. Its IUPAC name is 1-[(E)-3-chloroprop-2-enyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-2-imine.

Molecular Properties

Compound Name1-[(E)-3-chloroprop-2-enyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-2-imine
PubChem CID6444997
Molecular FormulaC14H13Cl2F3N2
Molecular Weight337.17 g/mol
Exact Mass336.04
IUPAC Name1-[(E)-3-chloroprop-2-enyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-2-imine
SMILESFC(F)(F)c1cc(Cl)ccc1/N=C1/CCCN1C/C=C/Cl
InChIInChI=1S/C14H13Cl2F3N2/c15-6-2-8-21-7-1-3-13(21)20-12-5-4-10(16)9-11(12)14(17,18)19/h2,4-6,9H,1,3,7-8H2/b6-2+,20-13-
InChIKeyQHAGDIODZWSVTC-XWHWUYMDSA-N
XLogP5.24
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.17
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-chloroprop-2-enyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-2-imine?
The IUPAC name of 1-[(E)-3-chloroprop-2-enyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-2-imine (CID 6444997) is 1-[(E)-3-chloroprop-2-enyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-2-imine.
What is the SMILES notation for 1-[(E)-3-chloroprop-2-enyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-2-imine?
The canonical SMILES for 1-[(E)-3-chloroprop-2-enyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-2-imine is FC(F)(F)c1cc(Cl)ccc1/N=C1/CCCN1C/C=C/Cl.
What is the InChIKey of 1-[(E)-3-chloroprop-2-enyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-2-imine?
The InChIKey is QHAGDIODZWSVTC-XWHWUYMDSA-N. The full InChI is InChI=1S/C14H13Cl2F3N2/c15-6-2-8-21-7-1-3-13(21)20-12-5-4-10(16)9-11(12)14(17,18)19/h2,4-6,9H,1,3,7-8H2/b6-2+,20-13-.
What are the key properties of 1-[(E)-3-chloroprop-2-enyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-2-imine?
1-[(E)-3-chloroprop-2-enyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-2-imine has a molecular weight of 337.17 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-chloroprop-2-enyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-2-imine is sourced from PubChem (CID 6444997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).