2-N-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]-3,3-difluoro-1-N,2-N-dimethylpropane-1,2-diamine

C11H17BrF2N2 — CID 145385253

IUPAC2-N-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]-3,3-difluoro-1-N,2-N-dimethylpropane-1,2-diamine
SMILESC=C(Br)/C=C\C(=C)N(C)C(CNC)C(F)F
InChIInChI=1S/C11H17BrF2N2/c1-8(12)5-6-9(2)16(4)10(7-15-3)11(13)14/h5-6,10-11,15H,1-2,7H2,3-4H3/b6-5-
InChIKeyYNAGFYFBMRFCHU-WAYWQWQTSA-N
MW295.17 g/mol
LogP2.75
Rot. Bonds7

About 2-N-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]-3,3-difluoro-1-N,2-N-dimethylpropane-1,2-diamine

2-N-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]-3,3-difluoro-1-N,2-N-dimethylpropane-1,2-diamine (PubChem CID 145385253) has the molecular formula C11H17BrF2N2 and a molecular weight of 295.17 g/mol. Its IUPAC name is 2-N-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]-3,3-difluoro-1-N,2-N-dimethylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]-3,3-difluoro-1-N,2-N-dimethylpropane-1,2-diamine
PubChem CID145385253
Molecular FormulaC11H17BrF2N2
Molecular Weight295.17 g/mol
Exact Mass294.05
IUPAC Name2-N-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]-3,3-difluoro-1-N,2-N-dimethylpropane-1,2-diamine
SMILESC=C(Br)/C=C\C(=C)N(C)C(CNC)C(F)F
InChIInChI=1S/C11H17BrF2N2/c1-8(12)5-6-9(2)16(4)10(7-15-3)11(13)14/h5-6,10-11,15H,1-2,7H2,3-4H3/b6-5-
InChIKeyYNAGFYFBMRFCHU-WAYWQWQTSA-N
XLogP2.75
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]-3,3-difluoro-1-N,2-N-dimethylpropane-1,2-diamine?
The IUPAC name of 2-N-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]-3,3-difluoro-1-N,2-N-dimethylpropane-1,2-diamine (CID 145385253) is 2-N-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]-3,3-difluoro-1-N,2-N-dimethylpropane-1,2-diamine.
What is the SMILES notation for 2-N-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]-3,3-difluoro-1-N,2-N-dimethylpropane-1,2-diamine?
The canonical SMILES for 2-N-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]-3,3-difluoro-1-N,2-N-dimethylpropane-1,2-diamine is C=C(Br)/C=C\C(=C)N(C)C(CNC)C(F)F.
What is the InChIKey of 2-N-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]-3,3-difluoro-1-N,2-N-dimethylpropane-1,2-diamine?
The InChIKey is YNAGFYFBMRFCHU-WAYWQWQTSA-N. The full InChI is InChI=1S/C11H17BrF2N2/c1-8(12)5-6-9(2)16(4)10(7-15-3)11(13)14/h5-6,10-11,15H,1-2,7H2,3-4H3/b6-5-.
What are the key properties of 2-N-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]-3,3-difluoro-1-N,2-N-dimethylpropane-1,2-diamine?
2-N-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]-3,3-difluoro-1-N,2-N-dimethylpropane-1,2-diamine has a molecular weight of 295.17 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]-3,3-difluoro-1-N,2-N-dimethylpropane-1,2-diamine is sourced from PubChem (CID 145385253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).