(5R)-3-(3-fluoro-4-iodophenyl)-5-[[4-(fluoromethyl)triazol-1-yl]methyl]-1,3-oxazolidine-2-carbaldehyde

C14H13F2IN4O2 — CID 174482085

IUPAC(5R)-3-(3-fluoro-4-iodophenyl)-5-[[4-(fluoromethyl)triazol-1-yl]methyl]-1,3-oxazolidine-2-carbaldehyde
SMILESO=CC1O[C@@H](Cn2cc(CF)nn2)CN1c1ccc(I)c(F)c1
InChIInChI=1S/C14H13F2IN4O2/c15-4-9-5-20(19-18-9)6-11-7-21(14(8-22)23-11)10-1-2-13(17)12(16)3-10/h1-3,5,8,11,14H,4,6-7H2/t11-,14?/m0/s1
InChIKeyCEHDDKAXCLVRSA-ZSOXZCCMSA-N
MW434.18 g/mol
LogP1.92
Rot. Bonds5

About (5R)-3-(3-fluoro-4-iodophenyl)-5-[[4-(fluoromethyl)triazol-1-yl]methyl]-1,3-oxazolidine-2-carbaldehyde

(5R)-3-(3-fluoro-4-iodophenyl)-5-[[4-(fluoromethyl)triazol-1-yl]methyl]-1,3-oxazolidine-2-carbaldehyde (PubChem CID 174482085) has the molecular formula C14H13F2IN4O2 and a molecular weight of 434.18 g/mol. Its IUPAC name is (5R)-3-(3-fluoro-4-iodophenyl)-5-[[4-(fluoromethyl)triazol-1-yl]methyl]-1,3-oxazolidine-2-carbaldehyde.

Molecular Properties

Compound Name(5R)-3-(3-fluoro-4-iodophenyl)-5-[[4-(fluoromethyl)triazol-1-yl]methyl]-1,3-oxazolidine-2-carbaldehyde
PubChem CID174482085
Molecular FormulaC14H13F2IN4O2
Molecular Weight434.18 g/mol
Exact Mass434.01
IUPAC Name(5R)-3-(3-fluoro-4-iodophenyl)-5-[[4-(fluoromethyl)triazol-1-yl]methyl]-1,3-oxazolidine-2-carbaldehyde
SMILESO=CC1O[C@@H](Cn2cc(CF)nn2)CN1c1ccc(I)c(F)c1
InChIInChI=1S/C14H13F2IN4O2/c15-4-9-5-20(19-18-9)6-11-7-21(14(8-22)23-11)10-1-2-13(17)12(16)3-10/h1-3,5,8,11,14H,4,6-7H2/t11-,14?/m0/s1
InChIKeyCEHDDKAXCLVRSA-ZSOXZCCMSA-N
XLogP1.92
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.18
LogP ≤ 51.92
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

(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
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
(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
(5R)-3-(3-Fluoro-4-iodophenyl)-5-[4-methyl-1,2,3-triazol-1-ylmethyl]oxazolidin-2-one
CID 58778315
(5R)-3-(3-Fluorophenyl)-5-[(4-methyl-1H-1,2,3-triazol-1-yl)methyl]-1,3-oxazolidin-2-one
CID 58778317
(5R)-3-(3-Fluoro-4-iodophenyl)-5-[(4-fluoromethyl-1H-1,2,3-triazol-1-yl)methyl]oxazolidin-2-one
CID 58822460
(5R)-3-(3-Fluoro-4-iodophenyl)-5-[(4-bromomethyl-1H-1,2,3-triazol-1-yl)methyl]oxazolidin-2-one
CID 58822461

Frequently Asked Questions

What is the IUPAC name of (5R)-3-(3-fluoro-4-iodophenyl)-5-[[4-(fluoromethyl)triazol-1-yl]methyl]-1,3-oxazolidine-2-carbaldehyde?
The IUPAC name of (5R)-3-(3-fluoro-4-iodophenyl)-5-[[4-(fluoromethyl)triazol-1-yl]methyl]-1,3-oxazolidine-2-carbaldehyde (CID 174482085) is (5R)-3-(3-fluoro-4-iodophenyl)-5-[[4-(fluoromethyl)triazol-1-yl]methyl]-1,3-oxazolidine-2-carbaldehyde.
What is the SMILES notation for (5R)-3-(3-fluoro-4-iodophenyl)-5-[[4-(fluoromethyl)triazol-1-yl]methyl]-1,3-oxazolidine-2-carbaldehyde?
The canonical SMILES for (5R)-3-(3-fluoro-4-iodophenyl)-5-[[4-(fluoromethyl)triazol-1-yl]methyl]-1,3-oxazolidine-2-carbaldehyde is O=CC1O[C@@H](Cn2cc(CF)nn2)CN1c1ccc(I)c(F)c1.
What is the InChIKey of (5R)-3-(3-fluoro-4-iodophenyl)-5-[[4-(fluoromethyl)triazol-1-yl]methyl]-1,3-oxazolidine-2-carbaldehyde?
The InChIKey is CEHDDKAXCLVRSA-ZSOXZCCMSA-N. The full InChI is InChI=1S/C14H13F2IN4O2/c15-4-9-5-20(19-18-9)6-11-7-21(14(8-22)23-11)10-1-2-13(17)12(16)3-10/h1-3,5,8,11,14H,4,6-7H2/t11-,14?/m0/s1.
What are the key properties of (5R)-3-(3-fluoro-4-iodophenyl)-5-[[4-(fluoromethyl)triazol-1-yl]methyl]-1,3-oxazolidine-2-carbaldehyde?
(5R)-3-(3-fluoro-4-iodophenyl)-5-[[4-(fluoromethyl)triazol-1-yl]methyl]-1,3-oxazolidine-2-carbaldehyde has a molecular weight of 434.18 g/mol, XLogP of 1.92, 5 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-[[4-(fluoromethyl)triazol-1-yl]methyl]-1,3-oxazolidine-2-carbaldehyde is sourced from PubChem (CID 174482085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).