1-difluorophosphoryl-3-methylbutane

C5H11F2OP — CID 23280651

IUPAC1-difluorophosphoryl-3-methylbutane
SMILESCC(C)CCP(=O)(F)F
InChIInChI=1S/C5H11F2OP/c1-5(2)3-4-9(6,7)8/h5H,3-4H2,1-2H3
InChIKeyZCJFWJHJQVNMOV-UHFFFAOYSA-N
MW156.11 g/mol
LogP3.16
Rot. Bonds3

About 1-difluorophosphoryl-3-methylbutane

1-difluorophosphoryl-3-methylbutane (PubChem CID 23280651) has the molecular formula C5H11F2OP and a molecular weight of 156.11 g/mol. Its IUPAC name is 1-difluorophosphoryl-3-methylbutane.

Molecular Properties

Compound Name1-difluorophosphoryl-3-methylbutane
PubChem CID23280651
Molecular FormulaC5H11F2OP
Molecular Weight156.11 g/mol
Exact Mass156.05
IUPAC Name1-difluorophosphoryl-3-methylbutane
SMILESCC(C)CCP(=O)(F)F
InChIInChI=1S/C5H11F2OP/c1-5(2)3-4-9(6,7)8/h5H,3-4H2,1-2H3
InChIKeyZCJFWJHJQVNMOV-UHFFFAOYSA-N
XLogP3.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.11
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-difluorophosphoryl-3-methylbutane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-dimethylphosphoryl-3-methylbutane
CID 58736798
1-[3-methylbutyl(propyl)phosphoryl]oxypropan-2-ol
CID 155472796
1-[di(propan-2-yloxy)phosphorylmethyl-propan-2-yloxyphosphoryl]-3-methylbutane
CID 14248168
2-[fluoro(methyl)phosphoryl]propane
CID 23616463
1-diethoxyphosphoryl-1-fluoro-4-methylpentane
CID 10681487
1-[ethyl(fluoro)phosphoryl]oxy-3,7-dimethyloctane
CID 574791
3-methyl-N-[methyl(3-methylbutoxy)phosphoryl]butan-1-amine
CID 148613615
3-methylbutoxy(trifluoromethyl)phosphinic acid
CID 154237685
2,17-dimethyloctadecan-9-ylphosphonic acid
CID 54179333
1-[ethyl(3-methylbutoxy)phosphoryl]oxy-3-methylbutane
CID 170851032
azanium 3-methylbutyl dihydrogen phosphate
CID 21149534
6-methylheptan-1-ol;phosphoric acid
CID 138394969

Frequently Asked Questions

What is the IUPAC name of 1-difluorophosphoryl-3-methylbutane?
The IUPAC name of 1-difluorophosphoryl-3-methylbutane (CID 23280651) is 1-difluorophosphoryl-3-methylbutane.
What is the SMILES notation for 1-difluorophosphoryl-3-methylbutane?
The canonical SMILES for 1-difluorophosphoryl-3-methylbutane is CC(C)CCP(=O)(F)F.
What is the InChIKey of 1-difluorophosphoryl-3-methylbutane?
The InChIKey is ZCJFWJHJQVNMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11F2OP/c1-5(2)3-4-9(6,7)8/h5H,3-4H2,1-2H3.
What are the key properties of 1-difluorophosphoryl-3-methylbutane?
1-difluorophosphoryl-3-methylbutane has a molecular weight of 156.11 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-difluorophosphoryl-3-methylbutane is sourced from PubChem (CID 23280651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).