3-(2-cyclohexylphenyl)propyl trifluoromethyl phosphate

C16H21F3O4P- — CID 154048717

IUPAC3-(2-cyclohexylphenyl)propyl trifluoromethyl phosphate
SMILESO=P([O-])(OCCCc1ccccc1C1CCCCC1)OC(F)(F)F
InChIInChI=1S/C16H22F3O4P/c17-16(18,19)23-24(20,21)22-12-6-10-14-9-4-5-11-15(14)13-7-2-1-3-8-13/h4-5,9,11,13H,1-3,6-8,10,12H2,(H,20,21)/p-1
InChIKeyNYDHOKKZYNGXBI-UHFFFAOYSA-M
MW365.31 g/mol
LogP4.69
Rot. Bonds7

About 3-(2-cyclohexylphenyl)propyl trifluoromethyl phosphate

3-(2-cyclohexylphenyl)propyl trifluoromethyl phosphate (PubChem CID 154048717) has the molecular formula C16H21F3O4P- and a molecular weight of 365.31 g/mol. Its IUPAC name is 3-(2-cyclohexylphenyl)propyl trifluoromethyl phosphate.

Molecular Properties

Compound Name3-(2-cyclohexylphenyl)propyl trifluoromethyl phosphate
PubChem CID154048717
Molecular FormulaC16H21F3O4P-
Molecular Weight365.31 g/mol
Exact Mass365.11
IUPAC Name3-(2-cyclohexylphenyl)propyl trifluoromethyl phosphate
SMILESO=P([O-])(OCCCc1ccccc1C1CCCCC1)OC(F)(F)F
InChIInChI=1S/C16H22F3O4P/c17-16(18,19)23-24(20,21)22-12-6-10-14-9-4-5-11-15(14)13-7-2-1-3-8-13/h4-5,9,11,13H,1-3,6-8,10,12H2,(H,20,21)/p-1
InChIKeyNYDHOKKZYNGXBI-UHFFFAOYSA-M
XLogP4.69
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-(2-cyclohexylphenyl)propyl trifluoromethyl phosphate?
The IUPAC name of 3-(2-cyclohexylphenyl)propyl trifluoromethyl phosphate (CID 154048717) is 3-(2-cyclohexylphenyl)propyl trifluoromethyl phosphate.
What is the SMILES notation for 3-(2-cyclohexylphenyl)propyl trifluoromethyl phosphate?
The canonical SMILES for 3-(2-cyclohexylphenyl)propyl trifluoromethyl phosphate is O=P([O-])(OCCCc1ccccc1C1CCCCC1)OC(F)(F)F.
What is the InChIKey of 3-(2-cyclohexylphenyl)propyl trifluoromethyl phosphate?
The InChIKey is NYDHOKKZYNGXBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H22F3O4P/c17-16(18,19)23-24(20,21)22-12-6-10-14-9-4-5-11-15(14)13-7-2-1-3-8-13/h4-5,9,11,13H,1-3,6-8,10,12H2,(H,20,21)/p-1.
What are the key properties of 3-(2-cyclohexylphenyl)propyl trifluoromethyl phosphate?
3-(2-cyclohexylphenyl)propyl trifluoromethyl phosphate has a molecular weight of 365.31 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexylphenyl)propyl trifluoromethyl phosphate is sourced from PubChem (CID 154048717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).