(5R)-3-(3-fluoro-4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde

C13H12FIN4O2 — CID 174480262

IUPAC(5R)-3-(3-fluoro-4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde
SMILESO=CC1O[C@@H](Cn2ccnn2)CN1c1ccc(I)c(F)c1
InChIInChI=1S/C13H12FIN4O2/c14-11-5-9(1-2-12(11)15)19-7-10(21-13(19)8-20)6-18-4-3-16-17-18/h1-5,8,10,13H,6-7H2/t10-,13?/m0/s1
InChIKeyOZHRZHXSRSODHI-NKUHCKNESA-N
MW402.17 g/mol
LogP1.45
Rot. Bonds4

About (5R)-3-(3-fluoro-4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde

(5R)-3-(3-fluoro-4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde (PubChem CID 174480262) has the molecular formula C13H12FIN4O2 and a molecular weight of 402.17 g/mol. Its IUPAC name is (5R)-3-(3-fluoro-4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde.

Molecular Properties

Compound Name(5R)-3-(3-fluoro-4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde
PubChem CID174480262
Molecular FormulaC13H12FIN4O2
Molecular Weight402.17 g/mol
Exact Mass402.00
IUPAC Name(5R)-3-(3-fluoro-4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde
SMILESO=CC1O[C@@H](Cn2ccnn2)CN1c1ccc(I)c(F)c1
InChIInChI=1S/C13H12FIN4O2/c14-11-5-9(1-2-12(11)15)19-7-10(21-13(19)8-20)6-18-4-3-16-17-18/h1-5,8,10,13H,6-7H2/t10-,13?/m0/s1
InChIKeyOZHRZHXSRSODHI-NKUHCKNESA-N
XLogP1.45
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.17
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5R)-3-(3-fluoro-4-(trimethylstannyl)phenyl)-5-(1H-1,2,3-triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 11212438
(R)-5-((1H-1,2,3-Triazol-1-yl)methyl)-3-(3-fluoro-4-iodophenyl)oxazolidin-2-one
CID 11257720
(5R)-3-(3-fluorophenyl)-5-(1H-1,2,3-triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 11984359
3-(3-Fluoro-4-iodophenyl)-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
CID 21071319
3-(3-Fluorophenyl)-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
CID 21071321
5-(Azidomethyl)-3-[3-fluoro-4-(triazol-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 23294679
3-Fluoro-4-iodophenyl-5-(1H-1,2,3-triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 23404137
(5R)-3-(3,5-difluoro-4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 25130228
(R)-[3-[3-Fluoro-4-(1H-1,2,3-triazol-1-yl)phenyl]-2-oxo-5-oxazolidinyl]methylazide
CID 53812503
(5R)-3-(3-Fluoro-4-iodophenyl)-5-(4-chloro-1H-1,2,3-triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 57588282
(5r)-5-{[4-(Difluoromethyl)-1h-1,2,3-triazol-1-yl]methyl}-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidin-2-one
CID 57588293
1-{[(5R)-3-(3-Fluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}-1H-1,2,3-triazole-4-carbaldehyde
CID 57588294

Frequently Asked Questions

What is the IUPAC name of (5R)-3-(3-fluoro-4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde?
The IUPAC name of (5R)-3-(3-fluoro-4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde (CID 174480262) is (5R)-3-(3-fluoro-4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde.
What is the SMILES notation for (5R)-3-(3-fluoro-4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde?
The canonical SMILES for (5R)-3-(3-fluoro-4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde is O=CC1O[C@@H](Cn2ccnn2)CN1c1ccc(I)c(F)c1.
What is the InChIKey of (5R)-3-(3-fluoro-4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde?
The InChIKey is OZHRZHXSRSODHI-NKUHCKNESA-N. The full InChI is InChI=1S/C13H12FIN4O2/c14-11-5-9(1-2-12(11)15)19-7-10(21-13(19)8-20)6-18-4-3-16-17-18/h1-5,8,10,13H,6-7H2/t10-,13?/m0/s1.
What are the key properties of (5R)-3-(3-fluoro-4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde?
(5R)-3-(3-fluoro-4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde has a molecular weight of 402.17 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(3-fluoro-4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde is sourced from PubChem (CID 174480262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).