4,4,4-trifluoro-1-[3-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-3-methylazetidin-1-yl]butan-1-one

C14H17F4NO — CID 142529745

IUPAC4,4,4-trifluoro-1-[3-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-3-methylazetidin-1-yl]butan-1-one
SMILESC=C(F)/C=C\C(=C)C1(C)CN(C(=O)CCC(F)(F)F)C1
InChIInChI=1S/C14H17F4NO/c1-10(4-5-11(2)15)13(3)8-19(9-13)12(20)6-7-14(16,17)18/h4-5H,1-2,6-9H2,3H3/b5-4-
InChIKeyAKWCWZSQJXHIPX-PLNGDYQASA-N
MW291.29 g/mol
LogP3.77
Rot. Bonds5

About 4,4,4-trifluoro-1-[3-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-3-methylazetidin-1-yl]butan-1-one

4,4,4-trifluoro-1-[3-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-3-methylazetidin-1-yl]butan-1-one (PubChem CID 142529745) has the molecular formula C14H17F4NO and a molecular weight of 291.29 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[3-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-3-methylazetidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[3-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-3-methylazetidin-1-yl]butan-1-one
PubChem CID142529745
Molecular FormulaC14H17F4NO
Molecular Weight291.29 g/mol
Exact Mass291.12
IUPAC Name4,4,4-trifluoro-1-[3-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-3-methylazetidin-1-yl]butan-1-one
SMILESC=C(F)/C=C\C(=C)C1(C)CN(C(=O)CCC(F)(F)F)C1
InChIInChI=1S/C14H17F4NO/c1-10(4-5-11(2)15)13(3)8-19(9-13)12(20)6-7-14(16,17)18/h4-5H,1-2,6-9H2,3H3/b5-4-
InChIKeyAKWCWZSQJXHIPX-PLNGDYQASA-N
XLogP3.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 118087119
CID 118087119
CID 137469880
CID 137469880
CID 143447833
CID 143447833
CID 158316462
CID 158316462
CID 101934070
CID 101934070
CID 101934071
CID 101934071
CID 143933028
CID 143933028
CID 173429247
CID 173429247
CID 176600300
CID 176600300

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[3-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-3-methylazetidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[3-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-3-methylazetidin-1-yl]butan-1-one (CID 142529745) is 4,4,4-trifluoro-1-[3-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-3-methylazetidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[3-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-3-methylazetidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[3-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-3-methylazetidin-1-yl]butan-1-one is C=C(F)/C=C\C(=C)C1(C)CN(C(=O)CCC(F)(F)F)C1.
What is the InChIKey of 4,4,4-trifluoro-1-[3-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-3-methylazetidin-1-yl]butan-1-one?
The InChIKey is AKWCWZSQJXHIPX-PLNGDYQASA-N. The full InChI is InChI=1S/C14H17F4NO/c1-10(4-5-11(2)15)13(3)8-19(9-13)12(20)6-7-14(16,17)18/h4-5H,1-2,6-9H2,3H3/b5-4-.
What are the key properties of 4,4,4-trifluoro-1-[3-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-3-methylazetidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[3-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-3-methylazetidin-1-yl]butan-1-one has a molecular weight of 291.29 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[3-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-3-methylazetidin-1-yl]butan-1-one is sourced from PubChem (CID 142529745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).