3-[(3Z)-3,4-difluorohexa-1,3,5-trien-2-yl]azetidine

C9H11F2N — CID 166468940

IUPAC3-[(3Z)-3,4-difluorohexa-1,3,5-trien-2-yl]azetidine
SMILESC=C/C(F)=C(/F)C(=C)C1CNC1
InChIInChI=1S/C9H11F2N/c1-3-8(10)9(11)6(2)7-4-12-5-7/h3,7,12H,1-2,4-5H2/b9-8-
InChIKeyFWPJSSHQEGQQPB-HJWRWDBZSA-N
MW171.19 g/mol
LogP2.10
Rot. Bonds3

About 3-[(3Z)-3,4-difluorohexa-1,3,5-trien-2-yl]azetidine

3-[(3Z)-3,4-difluorohexa-1,3,5-trien-2-yl]azetidine (PubChem CID 166468940) has the molecular formula C9H11F2N and a molecular weight of 171.19 g/mol. Its IUPAC name is 3-[(3Z)-3,4-difluorohexa-1,3,5-trien-2-yl]azetidine.

Molecular Properties

Compound Name3-[(3Z)-3,4-difluorohexa-1,3,5-trien-2-yl]azetidine
PubChem CID166468940
Molecular FormulaC9H11F2N
Molecular Weight171.19 g/mol
Exact Mass171.09
IUPAC Name3-[(3Z)-3,4-difluorohexa-1,3,5-trien-2-yl]azetidine
SMILESC=C/C(F)=C(/F)C(=C)C1CNC1
InChIInChI=1S/C9H11F2N/c1-3-8(10)9(11)6(2)7-4-12-5-7/h3,7,12H,1-2,4-5H2/b9-8-
InChIKeyFWPJSSHQEGQQPB-HJWRWDBZSA-N
XLogP2.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.19
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3Z)-3,4-difluorohexa-1,3,5-trien-2-yl]azetidine?
The IUPAC name of 3-[(3Z)-3,4-difluorohexa-1,3,5-trien-2-yl]azetidine (CID 166468940) is 3-[(3Z)-3,4-difluorohexa-1,3,5-trien-2-yl]azetidine.
What is the SMILES notation for 3-[(3Z)-3,4-difluorohexa-1,3,5-trien-2-yl]azetidine?
The canonical SMILES for 3-[(3Z)-3,4-difluorohexa-1,3,5-trien-2-yl]azetidine is C=C/C(F)=C(/F)C(=C)C1CNC1.
What is the InChIKey of 3-[(3Z)-3,4-difluorohexa-1,3,5-trien-2-yl]azetidine?
The InChIKey is FWPJSSHQEGQQPB-HJWRWDBZSA-N. The full InChI is InChI=1S/C9H11F2N/c1-3-8(10)9(11)6(2)7-4-12-5-7/h3,7,12H,1-2,4-5H2/b9-8-.
What are the key properties of 3-[(3Z)-3,4-difluorohexa-1,3,5-trien-2-yl]azetidine?
3-[(3Z)-3,4-difluorohexa-1,3,5-trien-2-yl]azetidine has a molecular weight of 171.19 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3Z)-3,4-difluorohexa-1,3,5-trien-2-yl]azetidine is sourced from PubChem (CID 166468940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).