3-[4-(1,1-difluoroethyl)cyclohepta-1,4,6-trien-1-yl]prop-2-en-1-imine

C12H13F2N — CID 123811165

IUPAC3-[4-(1,1-difluoroethyl)cyclohepta-1,4,6-trien-1-yl]prop-2-en-1-imine
SMILES[H]/N=C/C=CC1=CCC(C(C)(F)F)=CC=C1
InChIInChI=1S/C12H13F2N/c1-12(13,14)11-6-2-4-10(7-8-11)5-3-9-15/h2-7,9,15H,8H2,1H3/b5-3?,15-9+
InChIKeyDMLOFZSQXPJGOW-GSKJTONGSA-N
MW209.24 g/mol
LogP3.66
Rot. Bonds3

About 3-[4-(1,1-difluoroethyl)cyclohepta-1,4,6-trien-1-yl]prop-2-en-1-imine

3-[4-(1,1-difluoroethyl)cyclohepta-1,4,6-trien-1-yl]prop-2-en-1-imine (PubChem CID 123811165) has the molecular formula C12H13F2N and a molecular weight of 209.24 g/mol. Its IUPAC name is 3-[4-(1,1-difluoroethyl)cyclohepta-1,4,6-trien-1-yl]prop-2-en-1-imine.

Molecular Properties

Compound Name3-[4-(1,1-difluoroethyl)cyclohepta-1,4,6-trien-1-yl]prop-2-en-1-imine
PubChem CID123811165
Molecular FormulaC12H13F2N
Molecular Weight209.24 g/mol
Exact Mass209.10
IUPAC Name3-[4-(1,1-difluoroethyl)cyclohepta-1,4,6-trien-1-yl]prop-2-en-1-imine
SMILES[H]/N=C/C=CC1=CCC(C(C)(F)F)=CC=C1
InChIInChI=1S/C12H13F2N/c1-12(13,14)11-6-2-4-10(7-8-11)5-3-9-15/h2-7,9,15H,8H2,1H3/b5-3?,15-9+
InChIKeyDMLOFZSQXPJGOW-GSKJTONGSA-N
XLogP3.66
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 53.66
H-Bond Donors ≤ 51
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 3-[4-(1,1-difluoroethyl)cyclohepta-1,4,6-trien-1-yl]prop-2-en-1-imine?
The IUPAC name of 3-[4-(1,1-difluoroethyl)cyclohepta-1,4,6-trien-1-yl]prop-2-en-1-imine (CID 123811165) is 3-[4-(1,1-difluoroethyl)cyclohepta-1,4,6-trien-1-yl]prop-2-en-1-imine.
What is the SMILES notation for 3-[4-(1,1-difluoroethyl)cyclohepta-1,4,6-trien-1-yl]prop-2-en-1-imine?
The canonical SMILES for 3-[4-(1,1-difluoroethyl)cyclohepta-1,4,6-trien-1-yl]prop-2-en-1-imine is [H]/N=C/C=CC1=CCC(C(C)(F)F)=CC=C1.
What is the InChIKey of 3-[4-(1,1-difluoroethyl)cyclohepta-1,4,6-trien-1-yl]prop-2-en-1-imine?
The InChIKey is DMLOFZSQXPJGOW-GSKJTONGSA-N. The full InChI is InChI=1S/C12H13F2N/c1-12(13,14)11-6-2-4-10(7-8-11)5-3-9-15/h2-7,9,15H,8H2,1H3/b5-3?,15-9+.
What are the key properties of 3-[4-(1,1-difluoroethyl)cyclohepta-1,4,6-trien-1-yl]prop-2-en-1-imine?
3-[4-(1,1-difluoroethyl)cyclohepta-1,4,6-trien-1-yl]prop-2-en-1-imine has a molecular weight of 209.24 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-difluoroethyl)cyclohepta-1,4,6-trien-1-yl]prop-2-en-1-imine is sourced from PubChem (CID 123811165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).