butyl-(1,1-difluoro-3-methylbut-3-enyl)-propoxyphosphane

C12H23F2OP — CID 167149080

IUPACbutyl-(1,1-difluoro-3-methylbut-3-enyl)-propoxyphosphane
SMILESC=C(C)CC(F)(F)P(CCCC)OCCC
InChIInChI=1S/C12H23F2OP/c1-5-7-9-16(15-8-6-2)12(13,14)10-11(3)4/h3,5-10H2,1-2,4H3
InChIKeyKJBWABMHLVLQHG-UHFFFAOYSA-N
MW252.28 g/mol
LogP5.17
Rot. Bonds9

About butyl-(1,1-difluoro-3-methylbut-3-enyl)-propoxyphosphane

butyl-(1,1-difluoro-3-methylbut-3-enyl)-propoxyphosphane (PubChem CID 167149080) has the molecular formula C12H23F2OP and a molecular weight of 252.28 g/mol. Its IUPAC name is butyl-(1,1-difluoro-3-methylbut-3-enyl)-propoxyphosphane.

Molecular Properties

Compound Namebutyl-(1,1-difluoro-3-methylbut-3-enyl)-propoxyphosphane
PubChem CID167149080
Molecular FormulaC12H23F2OP
Molecular Weight252.28 g/mol
Exact Mass252.15
IUPAC Namebutyl-(1,1-difluoro-3-methylbut-3-enyl)-propoxyphosphane
SMILESC=C(C)CC(F)(F)P(CCCC)OCCC
InChIInChI=1S/C12H23F2OP/c1-5-7-9-16(15-8-6-2)12(13,14)10-11(3)4/h3,5-10H2,1-2,4H3
InChIKeyKJBWABMHLVLQHG-UHFFFAOYSA-N
XLogP5.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.28
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl-(1,1-difluoro-3-methylbut-3-enyl)-propoxyphosphane?
The IUPAC name of butyl-(1,1-difluoro-3-methylbut-3-enyl)-propoxyphosphane (CID 167149080) is butyl-(1,1-difluoro-3-methylbut-3-enyl)-propoxyphosphane.
What is the SMILES notation for butyl-(1,1-difluoro-3-methylbut-3-enyl)-propoxyphosphane?
The canonical SMILES for butyl-(1,1-difluoro-3-methylbut-3-enyl)-propoxyphosphane is C=C(C)CC(F)(F)P(CCCC)OCCC.
What is the InChIKey of butyl-(1,1-difluoro-3-methylbut-3-enyl)-propoxyphosphane?
The InChIKey is KJBWABMHLVLQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F2OP/c1-5-7-9-16(15-8-6-2)12(13,14)10-11(3)4/h3,5-10H2,1-2,4H3.
What are the key properties of butyl-(1,1-difluoro-3-methylbut-3-enyl)-propoxyphosphane?
butyl-(1,1-difluoro-3-methylbut-3-enyl)-propoxyphosphane has a molecular weight of 252.28 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-(1,1-difluoro-3-methylbut-3-enyl)-propoxyphosphane is sourced from PubChem (CID 167149080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).