(6E)-6-(1-chloropropylidene)-3-(1,1-difluoroethyl)-N-methylcyclohexa-2,4-dien-1-imine

C12H14ClF2N — CID 142290673

IUPAC(6E)-6-(1-chloropropylidene)-3-(1,1-difluoroethyl)-N-methylcyclohexa-2,4-dien-1-imine
SMILESCC/C(Cl)=C1/C=CC(C(C)(F)F)=C/C1=N\C
InChIInChI=1S/C12H14ClF2N/c1-4-10(13)9-6-5-8(12(2,14)15)7-11(9)16-3/h5-7H,4H2,1-3H3/b10-9+,16-11+
InChIKeyJAEDKCCFTMMAMR-AKYRVGECSA-N
MW245.70 g/mol
LogP4.11
Rot. Bonds2

About (6E)-6-(1-chloropropylidene)-3-(1,1-difluoroethyl)-N-methylcyclohexa-2,4-dien-1-imine

(6E)-6-(1-chloropropylidene)-3-(1,1-difluoroethyl)-N-methylcyclohexa-2,4-dien-1-imine (PubChem CID 142290673) has the molecular formula C12H14ClF2N and a molecular weight of 245.70 g/mol. Its IUPAC name is (6E)-6-(1-chloropropylidene)-3-(1,1-difluoroethyl)-N-methylcyclohexa-2,4-dien-1-imine.

Molecular Properties

Compound Name(6E)-6-(1-chloropropylidene)-3-(1,1-difluoroethyl)-N-methylcyclohexa-2,4-dien-1-imine
PubChem CID142290673
Molecular FormulaC12H14ClF2N
Molecular Weight245.70 g/mol
Exact Mass245.08
IUPAC Name(6E)-6-(1-chloropropylidene)-3-(1,1-difluoroethyl)-N-methylcyclohexa-2,4-dien-1-imine
SMILESCC/C(Cl)=C1/C=CC(C(C)(F)F)=C/C1=N\C
InChIInChI=1S/C12H14ClF2N/c1-4-10(13)9-6-5-8(12(2,14)15)7-11(9)16-3/h5-7H,4H2,1-3H3/b10-9+,16-11+
InChIKeyJAEDKCCFTMMAMR-AKYRVGECSA-N
XLogP4.11
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.70
LogP ≤ 54.11
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 (6E)-6-(1-chloropropylidene)-3-(1,1-difluoroethyl)-N-methylcyclohexa-2,4-dien-1-imine?
The IUPAC name of (6E)-6-(1-chloropropylidene)-3-(1,1-difluoroethyl)-N-methylcyclohexa-2,4-dien-1-imine (CID 142290673) is (6E)-6-(1-chloropropylidene)-3-(1,1-difluoroethyl)-N-methylcyclohexa-2,4-dien-1-imine.
What is the SMILES notation for (6E)-6-(1-chloropropylidene)-3-(1,1-difluoroethyl)-N-methylcyclohexa-2,4-dien-1-imine?
The canonical SMILES for (6E)-6-(1-chloropropylidene)-3-(1,1-difluoroethyl)-N-methylcyclohexa-2,4-dien-1-imine is CC/C(Cl)=C1/C=CC(C(C)(F)F)=C/C1=N\C.
What is the InChIKey of (6E)-6-(1-chloropropylidene)-3-(1,1-difluoroethyl)-N-methylcyclohexa-2,4-dien-1-imine?
The InChIKey is JAEDKCCFTMMAMR-AKYRVGECSA-N. The full InChI is InChI=1S/C12H14ClF2N/c1-4-10(13)9-6-5-8(12(2,14)15)7-11(9)16-3/h5-7H,4H2,1-3H3/b10-9+,16-11+.
What are the key properties of (6E)-6-(1-chloropropylidene)-3-(1,1-difluoroethyl)-N-methylcyclohexa-2,4-dien-1-imine?
(6E)-6-(1-chloropropylidene)-3-(1,1-difluoroethyl)-N-methylcyclohexa-2,4-dien-1-imine has a molecular weight of 245.70 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-(1-chloropropylidene)-3-(1,1-difluoroethyl)-N-methylcyclohexa-2,4-dien-1-imine is sourced from PubChem (CID 142290673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).