[(2Z,4E)-4-(1,1-difluorobutoxy)-6-fluorohepta-2,4,6-trienyl]cyclopropane

C14H19F3O — CID 88953819

IUPAC[(2Z,4E)-4-(1,1-difluorobutoxy)-6-fluorohepta-2,4,6-trienyl]cyclopropane
SMILESC=C(F)/C=C(\C=C/CC1CC1)OC(F)(F)CCC
InChIInChI=1S/C14H19F3O/c1-3-9-14(16,17)18-13(10-11(2)15)6-4-5-12-7-8-12/h4,6,10,12H,2-3,5,7-9H2,1H3/b6-4-,13-10+
InChIKeyNPXPEVLGLUBFOI-JYRXGLGWSA-N
MW260.30 g/mol
LogP5.12
Rot. Bonds8

About [(2Z,4E)-4-(1,1-difluorobutoxy)-6-fluorohepta-2,4,6-trienyl]cyclopropane

[(2Z,4E)-4-(1,1-difluorobutoxy)-6-fluorohepta-2,4,6-trienyl]cyclopropane (PubChem CID 88953819) has the molecular formula C14H19F3O and a molecular weight of 260.30 g/mol. Its IUPAC name is [(2Z,4E)-4-(1,1-difluorobutoxy)-6-fluorohepta-2,4,6-trienyl]cyclopropane.

Molecular Properties

Compound Name[(2Z,4E)-4-(1,1-difluorobutoxy)-6-fluorohepta-2,4,6-trienyl]cyclopropane
PubChem CID88953819
Molecular FormulaC14H19F3O
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC Name[(2Z,4E)-4-(1,1-difluorobutoxy)-6-fluorohepta-2,4,6-trienyl]cyclopropane
SMILESC=C(F)/C=C(\C=C/CC1CC1)OC(F)(F)CCC
InChIInChI=1S/C14H19F3O/c1-3-9-14(16,17)18-13(10-11(2)15)6-4-5-12-7-8-12/h4,6,10,12H,2-3,5,7-9H2,1H3/b6-4-,13-10+
InChIKeyNPXPEVLGLUBFOI-JYRXGLGWSA-N
XLogP5.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.30
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2Z,4E)-4-(1,1-difluorobutoxy)-6-fluorohepta-2,4,6-trienyl]cyclopropane?
The IUPAC name of [(2Z,4E)-4-(1,1-difluorobutoxy)-6-fluorohepta-2,4,6-trienyl]cyclopropane (CID 88953819) is [(2Z,4E)-4-(1,1-difluorobutoxy)-6-fluorohepta-2,4,6-trienyl]cyclopropane.
What is the SMILES notation for [(2Z,4E)-4-(1,1-difluorobutoxy)-6-fluorohepta-2,4,6-trienyl]cyclopropane?
The canonical SMILES for [(2Z,4E)-4-(1,1-difluorobutoxy)-6-fluorohepta-2,4,6-trienyl]cyclopropane is C=C(F)/C=C(\C=C/CC1CC1)OC(F)(F)CCC.
What is the InChIKey of [(2Z,4E)-4-(1,1-difluorobutoxy)-6-fluorohepta-2,4,6-trienyl]cyclopropane?
The InChIKey is NPXPEVLGLUBFOI-JYRXGLGWSA-N. The full InChI is InChI=1S/C14H19F3O/c1-3-9-14(16,17)18-13(10-11(2)15)6-4-5-12-7-8-12/h4,6,10,12H,2-3,5,7-9H2,1H3/b6-4-,13-10+.
What are the key properties of [(2Z,4E)-4-(1,1-difluorobutoxy)-6-fluorohepta-2,4,6-trienyl]cyclopropane?
[(2Z,4E)-4-(1,1-difluorobutoxy)-6-fluorohepta-2,4,6-trienyl]cyclopropane has a molecular weight of 260.30 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,4E)-4-(1,1-difluorobutoxy)-6-fluorohepta-2,4,6-trienyl]cyclopropane is sourced from PubChem (CID 88953819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).