4-[[cyclohexyl(difluoro)methyl]-methoxyphosphoryl]butylbenzene

C18H27F2O2P — CID 71417035

IUPAC4-[[cyclohexyl(difluoro)methyl]-methoxyphosphoryl]butylbenzene
SMILESCOP(=O)(CCCCc1ccccc1)C(F)(F)C1CCCCC1
InChIInChI=1S/C18H27F2O2P/c1-22-23(21,18(19,20)17-13-6-3-7-14-17)15-9-8-12-16-10-4-2-5-11-16/h2,4-5,10-11,17H,3,6-9,12-15H2,1H3
InChIKeyPACQTGVVJSEGDO-UHFFFAOYSA-N
MW344.38 g/mol
LogP6.11
Rot. Bonds8

About 4-[[cyclohexyl(difluoro)methyl]-methoxyphosphoryl]butylbenzene

4-[[cyclohexyl(difluoro)methyl]-methoxyphosphoryl]butylbenzene (PubChem CID 71417035) has the molecular formula C18H27F2O2P and a molecular weight of 344.38 g/mol. Its IUPAC name is 4-[[cyclohexyl(difluoro)methyl]-methoxyphosphoryl]butylbenzene.

Molecular Properties

Compound Name4-[[cyclohexyl(difluoro)methyl]-methoxyphosphoryl]butylbenzene
PubChem CID71417035
Molecular FormulaC18H27F2O2P
Molecular Weight344.38 g/mol
Exact Mass344.17
IUPAC Name4-[[cyclohexyl(difluoro)methyl]-methoxyphosphoryl]butylbenzene
SMILESCOP(=O)(CCCCc1ccccc1)C(F)(F)C1CCCCC1
InChIInChI=1S/C18H27F2O2P/c1-22-23(21,18(19,20)17-13-6-3-7-14-17)15-9-8-12-16-10-4-2-5-11-16/h2,4-5,10-11,17H,3,6-9,12-15H2,1H3
InChIKeyPACQTGVVJSEGDO-UHFFFAOYSA-N
XLogP6.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.38
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[cyclohexyl(difluoro)methyl]-methoxyphosphoryl]butylbenzene?
The IUPAC name of 4-[[cyclohexyl(difluoro)methyl]-methoxyphosphoryl]butylbenzene (CID 71417035) is 4-[[cyclohexyl(difluoro)methyl]-methoxyphosphoryl]butylbenzene.
What is the SMILES notation for 4-[[cyclohexyl(difluoro)methyl]-methoxyphosphoryl]butylbenzene?
The canonical SMILES for 4-[[cyclohexyl(difluoro)methyl]-methoxyphosphoryl]butylbenzene is COP(=O)(CCCCc1ccccc1)C(F)(F)C1CCCCC1.
What is the InChIKey of 4-[[cyclohexyl(difluoro)methyl]-methoxyphosphoryl]butylbenzene?
The InChIKey is PACQTGVVJSEGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2O2P/c1-22-23(21,18(19,20)17-13-6-3-7-14-17)15-9-8-12-16-10-4-2-5-11-16/h2,4-5,10-11,17H,3,6-9,12-15H2,1H3.
What are the key properties of 4-[[cyclohexyl(difluoro)methyl]-methoxyphosphoryl]butylbenzene?
4-[[cyclohexyl(difluoro)methyl]-methoxyphosphoryl]butylbenzene has a molecular weight of 344.38 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclohexyl(difluoro)methyl]-methoxyphosphoryl]butylbenzene is sourced from PubChem (CID 71417035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).