3-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-1-propan-2-ylazetidine

C12H18FN — CID 166469155

IUPAC3-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-1-propan-2-ylazetidine
SMILESC=C(F)/C=C\C(=C)C1CN(C(C)C)C1
InChIInChI=1S/C12H18FN/c1-9(2)14-7-12(8-14)10(3)5-6-11(4)13/h5-6,9,12H,3-4,7-8H2,1-2H3/b6-5-
InChIKeyMNFADUYCEVZQFF-WAYWQWQTSA-N
MW195.28 g/mol
LogP2.92
Rot. Bonds4

About 3-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-1-propan-2-ylazetidine

3-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-1-propan-2-ylazetidine (PubChem CID 166469155) has the molecular formula C12H18FN and a molecular weight of 195.28 g/mol. Its IUPAC name is 3-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-1-propan-2-ylazetidine.

Molecular Properties

Compound Name3-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-1-propan-2-ylazetidine
PubChem CID166469155
Molecular FormulaC12H18FN
Molecular Weight195.28 g/mol
Exact Mass195.14
IUPAC Name3-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-1-propan-2-ylazetidine
SMILESC=C(F)/C=C\C(=C)C1CN(C(C)C)C1
InChIInChI=1S/C12H18FN/c1-9(2)14-7-12(8-14)10(3)5-6-11(4)13/h5-6,9,12H,3-4,7-8H2,1-2H3/b6-5-
InChIKeyMNFADUYCEVZQFF-WAYWQWQTSA-N
XLogP2.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 52.92
H-Bond Donors ≤ 50
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)-5-fluorohexa-1,3,5-trien-2-yl]-1-propan-2-ylazetidine?
The IUPAC name of 3-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-1-propan-2-ylazetidine (CID 166469155) is 3-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-1-propan-2-ylazetidine.
What is the SMILES notation for 3-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-1-propan-2-ylazetidine?
The canonical SMILES for 3-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-1-propan-2-ylazetidine is C=C(F)/C=C\C(=C)C1CN(C(C)C)C1.
What is the InChIKey of 3-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-1-propan-2-ylazetidine?
The InChIKey is MNFADUYCEVZQFF-WAYWQWQTSA-N. The full InChI is InChI=1S/C12H18FN/c1-9(2)14-7-12(8-14)10(3)5-6-11(4)13/h5-6,9,12H,3-4,7-8H2,1-2H3/b6-5-.
What are the key properties of 3-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-1-propan-2-ylazetidine?
3-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-1-propan-2-ylazetidine has a molecular weight of 195.28 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-1-propan-2-ylazetidine is sourced from PubChem (CID 166469155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).