2-[amino-[(Z)-[amino-[3-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propoxy]-1,2-oxazol-5-yl]methylidene]amino]amino]acetic acid

C16H17BrF3N5O5 — CID 145496961

IUPAC2-[amino-[(Z)-[amino-[3-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propoxy]-1,2-oxazol-5-yl]methylidene]amino]amino]acetic acid
SMILESN/C(=N\N(N)CC(=O)O)c1cc(OCCCOc2cc(C(F)(F)F)ccc2Br)no1
InChIInChI=1S/C16H17BrF3N5O5/c17-10-3-2-9(16(18,19)20)6-11(10)28-4-1-5-29-13-7-12(30-24-13)15(21)23-25(22)8-14(26)27/h2-3,6-7H,1,4-5,8,22H2,(H2,21,23)(H,26,27)
InChIKeyJPKQRIZJQLOCKR-UHFFFAOYSA-N
MW496.24 g/mol
LogP2.18
Rot. Bonds10

About 2-[amino-[(Z)-[amino-[3-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propoxy]-1,2-oxazol-5-yl]methylidene]amino]amino]acetic acid

2-[amino-[(Z)-[amino-[3-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propoxy]-1,2-oxazol-5-yl]methylidene]amino]amino]acetic acid (PubChem CID 145496961) has the molecular formula C16H17BrF3N5O5 and a molecular weight of 496.24 g/mol. Its IUPAC name is 2-[amino-[(Z)-[amino-[3-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propoxy]-1,2-oxazol-5-yl]methylidene]amino]amino]acetic acid.

Molecular Properties

Compound Name2-[amino-[(Z)-[amino-[3-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propoxy]-1,2-oxazol-5-yl]methylidene]amino]amino]acetic acid
PubChem CID145496961
Molecular FormulaC16H17BrF3N5O5
Molecular Weight496.24 g/mol
Exact Mass495.04
IUPAC Name2-[amino-[(Z)-[amino-[3-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propoxy]-1,2-oxazol-5-yl]methylidene]amino]amino]acetic acid
SMILESN/C(=N\N(N)CC(=O)O)c1cc(OCCCOc2cc(C(F)(F)F)ccc2Br)no1
InChIInChI=1S/C16H17BrF3N5O5/c17-10-3-2-9(16(18,19)20)6-11(10)28-4-1-5-29-13-7-12(30-24-13)15(21)23-25(22)8-14(26)27/h2-3,6-7H,1,4-5,8,22H2,(H2,21,23)(H,26,27)
InChIKeyJPKQRIZJQLOCKR-UHFFFAOYSA-N
XLogP2.18
TPSA149.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.24
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-[5-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propoxy]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid
CID 59321674
3-[2-bromo-5-(trifluoromethyl)phenoxy]-N-methylpropan-1-amine
CID 68595999
1-bromo-2-[2-(4-fluorophenyl)ethoxy]-4-(trifluoromethyl)benzene
CID 69116873
2-[5-[5-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propylsulfanyl]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid
CID 59321703
2-[2-bromo-5-(trifluoromethyl)phenoxy]-N-cyclohexylacetamide
CID 172906922
2-[2-bromo-4-(trifluoromethyl)phenoxy]-3,3-dimethylbutanoic acid
CID 67008206
4-bromo-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 59581703
4-bromo-3-(3,3-difluoropropoxy)benzoic acid
CID 59581728
ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
tert-butyl N-[1-[2-[2-bromo-5-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]carbamate
CID 170855026
2-[5-[3-[3-[5-fluoro-2-(trifluoromethyl)phenoxy]propoxy]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
CID 59321691
3-[2-(2-bromo-5-fluorophenoxy)ethoxy]-1,2-oxazole-5-carbonitrile
CID 68596924

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[(Z)-[amino-[3-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propoxy]-1,2-oxazol-5-yl]methylidene]amino]amino]acetic acid?
The IUPAC name of 2-[amino-[(Z)-[amino-[3-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propoxy]-1,2-oxazol-5-yl]methylidene]amino]amino]acetic acid (CID 145496961) is 2-[amino-[(Z)-[amino-[3-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propoxy]-1,2-oxazol-5-yl]methylidene]amino]amino]acetic acid.
What is the SMILES notation for 2-[amino-[(Z)-[amino-[3-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propoxy]-1,2-oxazol-5-yl]methylidene]amino]amino]acetic acid?
The canonical SMILES for 2-[amino-[(Z)-[amino-[3-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propoxy]-1,2-oxazol-5-yl]methylidene]amino]amino]acetic acid is N/C(=N\N(N)CC(=O)O)c1cc(OCCCOc2cc(C(F)(F)F)ccc2Br)no1.
What is the InChIKey of 2-[amino-[(Z)-[amino-[3-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propoxy]-1,2-oxazol-5-yl]methylidene]amino]amino]acetic acid?
The InChIKey is JPKQRIZJQLOCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrF3N5O5/c17-10-3-2-9(16(18,19)20)6-11(10)28-4-1-5-29-13-7-12(30-24-13)15(21)23-25(22)8-14(26)27/h2-3,6-7H,1,4-5,8,22H2,(H2,21,23)(H,26,27).
What are the key properties of 2-[amino-[(Z)-[amino-[3-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propoxy]-1,2-oxazol-5-yl]methylidene]amino]amino]acetic acid?
2-[amino-[(Z)-[amino-[3-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propoxy]-1,2-oxazol-5-yl]methylidene]amino]amino]acetic acid has a molecular weight of 496.24 g/mol, XLogP of 2.18, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[(Z)-[amino-[3-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propoxy]-1,2-oxazol-5-yl]methylidene]amino]amino]acetic acid is sourced from PubChem (CID 145496961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).