1-amino-1-dibutoxyphosphoryl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butan-2-one

C25H33F3NO6P — CID 88640269

IUPAC1-amino-1-dibutoxyphosphoryl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butan-2-one
SMILESCCCCOP(=O)(OCCCC)C(N)C(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H33F3NO6P/c1-4-6-16-32-36(31,33-17-7-5-2)24(29)23(30)18(3)34-20-12-14-22(15-13-20)35-21-10-8-19(9-11-21)25(26,27)28/h8-15,18,24H,4-7,16-17,29H2,1-3H3
InChIKeyFFGZYBCRUQSVAV-UHFFFAOYSA-N
MW531.51 g/mol
LogP6.95
Rot. Bonds15

About 1-amino-1-dibutoxyphosphoryl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butan-2-one

1-amino-1-dibutoxyphosphoryl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butan-2-one (PubChem CID 88640269) has the molecular formula C25H33F3NO6P and a molecular weight of 531.51 g/mol. Its IUPAC name is 1-amino-1-dibutoxyphosphoryl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butan-2-one.

Molecular Properties

Compound Name1-amino-1-dibutoxyphosphoryl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butan-2-one
PubChem CID88640269
Molecular FormulaC25H33F3NO6P
Molecular Weight531.51 g/mol
Exact Mass531.20
IUPAC Name1-amino-1-dibutoxyphosphoryl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butan-2-one
SMILESCCCCOP(=O)(OCCCC)C(N)C(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H33F3NO6P/c1-4-6-16-32-36(31,33-17-7-5-2)24(29)23(30)18(3)34-20-12-14-22(15-13-20)35-21-10-8-19(9-11-21)25(26,27)28/h8-15,18,24H,4-7,16-17,29H2,1-3H3
InChIKeyFFGZYBCRUQSVAV-UHFFFAOYSA-N
XLogP6.95
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.51
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

butyl (2R)-2-[4-(trifluoromethyl)phenoxy]propanoate
CID 102301970
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide
CID 12905997
ethyl (4R)-2-acetyl-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
CID 54009826
azane;(2R)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 162540820
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanethioic S-acid
CID 20555453
ethyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenoxy]butanoate
CID 98081765
methyl (4R)-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
CID 13472766
ethyl 3-amino-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
CID 13477880
butyl 2-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 4263643
[(2-chloroacetyl)amino]methyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 13325088
3-diethylphosphoryloxy-2-ethyl-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pent-2-enoic acid
CID 161409533
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid
CID 12906025

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-dibutoxyphosphoryl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butan-2-one?
The IUPAC name of 1-amino-1-dibutoxyphosphoryl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butan-2-one (CID 88640269) is 1-amino-1-dibutoxyphosphoryl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butan-2-one.
What is the SMILES notation for 1-amino-1-dibutoxyphosphoryl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butan-2-one?
The canonical SMILES for 1-amino-1-dibutoxyphosphoryl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butan-2-one is CCCCOP(=O)(OCCCC)C(N)C(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-amino-1-dibutoxyphosphoryl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butan-2-one?
The InChIKey is FFGZYBCRUQSVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3NO6P/c1-4-6-16-32-36(31,33-17-7-5-2)24(29)23(30)18(3)34-20-12-14-22(15-13-20)35-21-10-8-19(9-11-21)25(26,27)28/h8-15,18,24H,4-7,16-17,29H2,1-3H3.
What are the key properties of 1-amino-1-dibutoxyphosphoryl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butan-2-one?
1-amino-1-dibutoxyphosphoryl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butan-2-one has a molecular weight of 531.51 g/mol, XLogP of 6.95, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-dibutoxyphosphoryl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butan-2-one is sourced from PubChem (CID 88640269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).