3-(4-bromo-3-fluorophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde

C13H12BrFN4O2 — CID 174591470

IUPAC3-(4-bromo-3-fluorophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde
SMILESO=CC1OC(Cn2ccnn2)CN1c1ccc(Br)c(F)c1
InChIInChI=1S/C13H12BrFN4O2/c14-11-2-1-9(5-12(11)15)19-7-10(21-13(19)8-20)6-18-4-3-16-17-18/h1-5,8,10,13H,6-7H2
InChIKeyLBMBRLXUENXWBL-UHFFFAOYSA-N
MW355.17 g/mol
LogP1.61
Rot. Bonds4

About 3-(4-bromo-3-fluorophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde

3-(4-bromo-3-fluorophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde (PubChem CID 174591470) has the molecular formula C13H12BrFN4O2 and a molecular weight of 355.17 g/mol. Its IUPAC name is 3-(4-bromo-3-fluorophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde.

Molecular Properties

Compound Name3-(4-bromo-3-fluorophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde
PubChem CID174591470
Molecular FormulaC13H12BrFN4O2
Molecular Weight355.17 g/mol
Exact Mass354.01
IUPAC Name3-(4-bromo-3-fluorophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde
SMILESO=CC1OC(Cn2ccnn2)CN1c1ccc(Br)c(F)c1
InChIInChI=1S/C13H12BrFN4O2/c14-11-2-1-9(5-12(11)15)19-7-10(21-13(19)8-20)6-18-4-3-16-17-18/h1-5,8,10,13H,6-7H2
InChIKeyLBMBRLXUENXWBL-UHFFFAOYSA-N
XLogP1.61
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.17
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5R)-3-(4-Bromo-3-fluorophenyl)-5-(1H-1,2,3-triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 11709868
3-(4-Bromo-3-fluorophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 73069544
(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde
CID 174447498
(5R)-3-(3-fluoro-4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde
CID 174480262
(5R)-3-(3-fluoro-4-iodophenyl)-5-[[4-(fluoromethyl)triazol-1-yl]methyl]-1,3-oxazolidine-2-carbaldehyde
CID 174482085
(5R)-5-[(4-chlorotriazol-1-yl)methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidine-2-carbaldehyde
CID 174495353
(5R)-5-[[4-(2-bromoethyl)triazol-1-yl]methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidine-2-carbaldehyde
CID 174495390
3-(3-Fluorophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde
CID 174591468
(5R)-3-(4-bromo-3-fluorophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde
CID 174636076
(5R)-3-(3-fluoro-4-trimethylstannylphenyl)-5-(triazol-1-yl)-1,3-oxazolidine-2-carbaldehyde
CID 174801611
3-(4-Bromo-3-fluorophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;ethane
CID 145297565
3-(4-Iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde
CID 174467367

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-fluorophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde?
The IUPAC name of 3-(4-bromo-3-fluorophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde (CID 174591470) is 3-(4-bromo-3-fluorophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde.
What is the SMILES notation for 3-(4-bromo-3-fluorophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde?
The canonical SMILES for 3-(4-bromo-3-fluorophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde is O=CC1OC(Cn2ccnn2)CN1c1ccc(Br)c(F)c1.
What is the InChIKey of 3-(4-bromo-3-fluorophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde?
The InChIKey is LBMBRLXUENXWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN4O2/c14-11-2-1-9(5-12(11)15)19-7-10(21-13(19)8-20)6-18-4-3-16-17-18/h1-5,8,10,13H,6-7H2.
What are the key properties of 3-(4-bromo-3-fluorophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde?
3-(4-bromo-3-fluorophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde has a molecular weight of 355.17 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-fluorophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde is sourced from PubChem (CID 174591470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).