4-(3-bromo-2,5-difluorophenyl)oxane-4-carboxamide

C12H12BrF2NO2 — CID 66657502

IUPAC4-(3-bromo-2,5-difluorophenyl)oxane-4-carboxamide
SMILESNC(=O)C1(c2cc(F)cc(Br)c2F)CCOCC1
InChIInChI=1S/C12H12BrF2NO2/c13-9-6-7(14)5-8(10(9)15)12(11(16)17)1-3-18-4-2-12/h5-6H,1-4H2,(H2,16,17)
InChIKeyULACMMOJNSUYHN-UHFFFAOYSA-N
MW320.13 g/mol
LogP2.26
Rot. Bonds2

About 4-(3-bromo-2,5-difluorophenyl)oxane-4-carboxamide

4-(3-bromo-2,5-difluorophenyl)oxane-4-carboxamide (PubChem CID 66657502) has the molecular formula C12H12BrF2NO2 and a molecular weight of 320.13 g/mol. Its IUPAC name is 4-(3-bromo-2,5-difluorophenyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-(3-bromo-2,5-difluorophenyl)oxane-4-carboxamide
PubChem CID66657502
Molecular FormulaC12H12BrF2NO2
Molecular Weight320.13 g/mol
Exact Mass319.00
IUPAC Name4-(3-bromo-2,5-difluorophenyl)oxane-4-carboxamide
SMILESNC(=O)C1(c2cc(F)cc(Br)c2F)CCOCC1
InChIInChI=1S/C12H12BrF2NO2/c13-9-6-7(14)5-8(10(9)15)12(11(16)17)1-3-18-4-2-12/h5-6H,1-4H2,(H2,16,17)
InChIKeyULACMMOJNSUYHN-UHFFFAOYSA-N
XLogP2.26
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-Bromophenyl)oxane-4-carboxamide
CID 15547185
4-(4-fluorophenyl)tetrahydro-2H-pyran-4-carboxamide
CID 50895871
2-(5-Bromo-2,3-difluorophenyl)-2-methylpropanamide
CID 57849037
cis-(1S,2R)-1-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carboxamide
CID 58562934
4-(3,5-difluorophenyl)tetrahydro-2H-pyran-4-carboxamide
CID 66657408
4-(3-bromo-2-fluorophenyl)tetrahydro-2H-pyran-4-carboxamide
CID 66657492
4-(2,4-Difluorophenyl)oxane-4-carboxamide
CID 67504701
4-(3-Fluorophenyl)oxane-4-carboxamide
CID 67504933
(3R)-2-(5-bromo-2-fluorophenyl)-3-fluoro-4-hydroxybutanamide
CID 71008837
2-(5-Bromo-2,4-difluorophenyl)-3,3-difluoro-4-hydroxybutanamide
CID 71009013
(1SR,2RS)-1-(5-Bromo-2-fluoro-phenyl)-2-hydroxymethyl-cyclopropanecarboxylic acid amide
CID 76831091
trans-(1S,2S)-1-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carboxamide
CID 89964848

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2,5-difluorophenyl)oxane-4-carboxamide?
The IUPAC name of 4-(3-bromo-2,5-difluorophenyl)oxane-4-carboxamide (CID 66657502) is 4-(3-bromo-2,5-difluorophenyl)oxane-4-carboxamide.
What is the SMILES notation for 4-(3-bromo-2,5-difluorophenyl)oxane-4-carboxamide?
The canonical SMILES for 4-(3-bromo-2,5-difluorophenyl)oxane-4-carboxamide is NC(=O)C1(c2cc(F)cc(Br)c2F)CCOCC1.
What is the InChIKey of 4-(3-bromo-2,5-difluorophenyl)oxane-4-carboxamide?
The InChIKey is ULACMMOJNSUYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2NO2/c13-9-6-7(14)5-8(10(9)15)12(11(16)17)1-3-18-4-2-12/h5-6H,1-4H2,(H2,16,17).
What are the key properties of 4-(3-bromo-2,5-difluorophenyl)oxane-4-carboxamide?
4-(3-bromo-2,5-difluorophenyl)oxane-4-carboxamide has a molecular weight of 320.13 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2,5-difluorophenyl)oxane-4-carboxamide is sourced from PubChem (CID 66657502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).