(4S)-7'-bromo-8'-fluorospiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-carbaldehyde

C12H11BrFNO3 — CID 175392857

IUPAC(4S)-7'-bromo-8'-fluorospiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-carbaldehyde
SMILESO=CC1N[C@]2(CCOc3c2ccc(Br)c3F)CO1
InChIInChI=1S/C12H11BrFNO3/c13-8-2-1-7-11(10(8)14)17-4-3-12(7)6-18-9(5-16)15-12/h1-2,5,9,15H,3-4,6H2/t9?,12-/m1/s1
InChIKeyGKTGAJUASLYSLF-FFFFSGIJSA-N
MW316.13 g/mol
LogP1.71
Rot. Bonds1

About (4S)-7'-bromo-8'-fluorospiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-carbaldehyde

(4S)-7'-bromo-8'-fluorospiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-carbaldehyde (PubChem CID 175392857) has the molecular formula C12H11BrFNO3 and a molecular weight of 316.13 g/mol. Its IUPAC name is (4S)-7'-bromo-8'-fluorospiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-carbaldehyde.

Molecular Properties

Compound Name(4S)-7'-bromo-8'-fluorospiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-carbaldehyde
PubChem CID175392857
Molecular FormulaC12H11BrFNO3
Molecular Weight316.13 g/mol
Exact Mass314.99
IUPAC Name(4S)-7'-bromo-8'-fluorospiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-carbaldehyde
SMILESO=CC1N[C@]2(CCOc3c2ccc(Br)c3F)CO1
InChIInChI=1S/C12H11BrFNO3/c13-8-2-1-7-11(10(8)14)17-4-3-12(7)6-18-9(5-16)15-12/h1-2,5,9,15H,3-4,6H2/t9?,12-/m1/s1
InChIKeyGKTGAJUASLYSLF-FFFFSGIJSA-N
XLogP1.71
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.13
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-7'-bromo-8'-fluorospiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-one
CID 166499661
(4S)-7',8'-difluorospiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-carbaldehyde
CID 175392881
7'-Bromospiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-one
CID 165397305
(4S)-7'-bromospiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-one
CID 166499743
(4S)-7'-bromospiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-carbaldehyde
CID 175392888
6'-bromospiro[1,3-oxazolidine-4,3'-2H-1-benzofuran]-2-carbaldehyde
CID 175506588
(2S)-7'-bromo-2-deuteriospiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]
CID 175818082
(2S)-7'-bromo-2-deuterio-8'-fluorospiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]
CID 175818476
(3R)-6-bromospiro[2H-1-benzofuran-3,3'-morpholine]
CID 124249233
(3S)-6-bromospiro[2H-1-benzofuran-3,3'-morpholine]
CID 124249234
(4S)-7-bromospiro[2,3-dihydrochromene-4,3'-morpholine]
CID 124249359
(4R)-7-bromospiro[2,3-dihydrochromene-4,3'-morpholine]
CID 124249360

Frequently Asked Questions

What is the IUPAC name of (4S)-7'-bromo-8'-fluorospiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-carbaldehyde?
The IUPAC name of (4S)-7'-bromo-8'-fluorospiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-carbaldehyde (CID 175392857) is (4S)-7'-bromo-8'-fluorospiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-carbaldehyde.
What is the SMILES notation for (4S)-7'-bromo-8'-fluorospiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-carbaldehyde?
The canonical SMILES for (4S)-7'-bromo-8'-fluorospiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-carbaldehyde is O=CC1N[C@]2(CCOc3c2ccc(Br)c3F)CO1.
What is the InChIKey of (4S)-7'-bromo-8'-fluorospiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-carbaldehyde?
The InChIKey is GKTGAJUASLYSLF-FFFFSGIJSA-N. The full InChI is InChI=1S/C12H11BrFNO3/c13-8-2-1-7-11(10(8)14)17-4-3-12(7)6-18-9(5-16)15-12/h1-2,5,9,15H,3-4,6H2/t9?,12-/m1/s1.
What are the key properties of (4S)-7'-bromo-8'-fluorospiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-carbaldehyde?
(4S)-7'-bromo-8'-fluorospiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-carbaldehyde has a molecular weight of 316.13 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7'-bromo-8'-fluorospiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-carbaldehyde is sourced from PubChem (CID 175392857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).