methyl 2-[[(4-bromophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphanyl]amino]propanoate

C16H12BrF5NO4P — CID 171628819

IUPACmethyl 2-[[(4-bromophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphanyl]amino]propanoate
SMILESCOC(=O)C(C)NP(Oc1ccc(Br)cc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H12BrF5NO4P/c1-7(16(24)25-2)23-28(26-9-5-3-8(17)4-6-9)27-15-13(21)11(19)10(18)12(20)14(15)22/h3-7,23H,1-2H3
InChIKeyYPBFQUFGMKRVFX-UHFFFAOYSA-N
MW488.14 g/mol
LogP4.98
Rot. Bonds7

About methyl 2-[[(4-bromophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphanyl]amino]propanoate

methyl 2-[[(4-bromophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphanyl]amino]propanoate (PubChem CID 171628819) has the molecular formula C16H12BrF5NO4P and a molecular weight of 488.14 g/mol. Its IUPAC name is methyl 2-[[(4-bromophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphanyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[(4-bromophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphanyl]amino]propanoate
PubChem CID171628819
Molecular FormulaC16H12BrF5NO4P
Molecular Weight488.14 g/mol
Exact Mass486.96
IUPAC Namemethyl 2-[[(4-bromophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphanyl]amino]propanoate
SMILESCOC(=O)C(C)NP(Oc1ccc(Br)cc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H12BrF5NO4P/c1-7(16(24)25-2)23-28(26-9-5-3-8(17)4-6-9)27-15-13(21)11(19)10(18)12(20)14(15)22/h3-7,23H,1-2H3
InChIKeyYPBFQUFGMKRVFX-UHFFFAOYSA-N
XLogP4.98
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.14
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl 2-[[(4-bromophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphanyl]amino]propanoate with MolForge

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Related Compounds

(4-bromophenoxy)-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-oxophosphanium
CID 90160123
methyl 2-[(4-bromobenzoyl)amino]propanoate
CID 531405
methyl 2-[[chloro(phenoxy)phosphanyl]amino]propanoate
CID 123530665
methyl 2-bromo-2-(4-bromophenoxy)acetate
CID 154287154
methyl 2-amino-3-(4-bromophenoxy)butanoate
CID 86263225
(2R)-2-(4-bromophenoxy)propanamide
CID 974910
methyl (2S)-2-[1-(4-bromo-2-fluorophenyl)ethylamino]propanoate
CID 82963202
methyl 3-amino-2-(4-bromophenoxy)propanoate
CID 110209426
1-(4-bromophenoxy)-2,3,4,5,6-pentafluorobenzene
CID 29052620
methyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
CID 166913911
methyl 2-(4-bromo-2,6-difluoroanilino)propanoate
CID 65469192
methyl (2S)-2-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate
CID 104889696

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4-bromophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphanyl]amino]propanoate?
The IUPAC name of methyl 2-[[(4-bromophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphanyl]amino]propanoate (CID 171628819) is methyl 2-[[(4-bromophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphanyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[(4-bromophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphanyl]amino]propanoate?
The canonical SMILES for methyl 2-[[(4-bromophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphanyl]amino]propanoate is COC(=O)C(C)NP(Oc1ccc(Br)cc1)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of methyl 2-[[(4-bromophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphanyl]amino]propanoate?
The InChIKey is YPBFQUFGMKRVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF5NO4P/c1-7(16(24)25-2)23-28(26-9-5-3-8(17)4-6-9)27-15-13(21)11(19)10(18)12(20)14(15)22/h3-7,23H,1-2H3.
What are the key properties of methyl 2-[[(4-bromophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphanyl]amino]propanoate?
methyl 2-[[(4-bromophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphanyl]amino]propanoate has a molecular weight of 488.14 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4-bromophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphanyl]amino]propanoate is sourced from PubChem (CID 171628819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).