2,2,3,3-tetrafluoropropyl 5-(2-bromoanilino)-5-oxopentanoate

C14H14BrF4NO3 — CID 4274751

IUPAC2,2,3,3-tetrafluoropropyl 5-(2-bromoanilino)-5-oxopentanoate
SMILESO=C(CCCC(=O)OCC(F)(F)C(F)F)Nc1ccccc1Br
InChIInChI=1S/C14H14BrF4NO3/c15-9-4-1-2-5-10(9)20-11(21)6-3-7-12(22)23-8-14(18,19)13(16)17/h1-2,4-5,13H,3,6-8H2,(H,20,21)
InChIKeyRJBFBZVVRUFCES-UHFFFAOYSA-N
MW400.17 g/mol
LogP4.00
Rot. Bonds8

About 2,2,3,3-tetrafluoropropyl 5-(2-bromoanilino)-5-oxopentanoate

2,2,3,3-tetrafluoropropyl 5-(2-bromoanilino)-5-oxopentanoate (PubChem CID 4274751) has the molecular formula C14H14BrF4NO3 and a molecular weight of 400.17 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl 5-(2-bromoanilino)-5-oxopentanoate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl 5-(2-bromoanilino)-5-oxopentanoate
PubChem CID4274751
Molecular FormulaC14H14BrF4NO3
Molecular Weight400.17 g/mol
Exact Mass399.01
IUPAC Name2,2,3,3-tetrafluoropropyl 5-(2-bromoanilino)-5-oxopentanoate
SMILESO=C(CCCC(=O)OCC(F)(F)C(F)F)Nc1ccccc1Br
InChIInChI=1S/C14H14BrF4NO3/c15-9-4-1-2-5-10(9)20-11(21)6-3-7-12(22)23-8-14(18,19)13(16)17/h1-2,4-5,13H,3,6-8H2,(H,20,21)
InChIKeyRJBFBZVVRUFCES-UHFFFAOYSA-N
XLogP4.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.17
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3-tetrafluoropropyl 4-(2-bromoanilino)-4-oxobutanoate
CID 4519243
N,N'-bis(2-bromophenyl)butanediamide
CID 1039657
5-(2-bromoanilino)-5-oxopentanoate
CID 6939173
2-[[5-oxo-5-(2,2,2-trifluoroethoxy)pentanoyl]amino]benzoate
CID 7791859
5-amino-N-(2-bromophenyl)hexanamide
CID 82848124
5-O-(2,2,3,3,3-pentafluoropropyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
CID 91727103
4-(2-bromoanilino)-4-oxobutanoic acid
CID 744789
N-(2-bromophenyl)butanamide
CID 732405
[2-(2-bromoanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8946778
4-(2-bromoanilino)-4-oxobutanoate
CID 6935665
2-(2-amino-2-methylpropoxy)-N-(2-bromophenyl)acetamide
CID 64537800
N-(2-bromophenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 28595976

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoropropyl 5-(2-bromoanilino)-5-oxopentanoate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl 5-(2-bromoanilino)-5-oxopentanoate (CID 4274751) is 2,2,3,3-tetrafluoropropyl 5-(2-bromoanilino)-5-oxopentanoate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl 5-(2-bromoanilino)-5-oxopentanoate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl 5-(2-bromoanilino)-5-oxopentanoate is O=C(CCCC(=O)OCC(F)(F)C(F)F)Nc1ccccc1Br.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl 5-(2-bromoanilino)-5-oxopentanoate?
The InChIKey is RJBFBZVVRUFCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF4NO3/c15-9-4-1-2-5-10(9)20-11(21)6-3-7-12(22)23-8-14(18,19)13(16)17/h1-2,4-5,13H,3,6-8H2,(H,20,21).
What are the key properties of 2,2,3,3-tetrafluoropropyl 5-(2-bromoanilino)-5-oxopentanoate?
2,2,3,3-tetrafluoropropyl 5-(2-bromoanilino)-5-oxopentanoate has a molecular weight of 400.17 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoropropyl 5-(2-bromoanilino)-5-oxopentanoate is sourced from PubChem (CID 4274751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).