8-methyl-4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol

C13H9F4NO3 — CID 101421658

IUPAC8-methyl-4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol
SMILESCc1ccc2c(c1)-c1oncc1C(O)(C(F)(F)C(F)F)O2
InChIInChI=1S/C13H9F4NO3/c1-6-2-3-9-7(4-6)10-8(5-18-21-10)13(19,20-9)12(16,17)11(14)15/h2-5,11,19H,1H3
InChIKeyKRVQODKVENVFGA-UHFFFAOYSA-N
MW303.21 g/mol
LogP3.09
Rot. Bonds2

About 8-methyl-4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol

8-methyl-4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol (PubChem CID 101421658) has the molecular formula C13H9F4NO3 and a molecular weight of 303.21 g/mol. Its IUPAC name is 8-methyl-4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol.

Molecular Properties

Compound Name8-methyl-4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol
PubChem CID101421658
Molecular FormulaC13H9F4NO3
Molecular Weight303.21 g/mol
Exact Mass303.05
IUPAC Name8-methyl-4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol
SMILESCc1ccc2c(c1)-c1oncc1C(O)(C(F)(F)C(F)F)O2
InChIInChI=1S/C13H9F4NO3/c1-6-2-3-9-7(4-6)10-8(5-18-21-10)13(19,20-9)12(16,17)11(14)15/h2-5,11,19H,1H3
InChIKeyKRVQODKVENVFGA-UHFFFAOYSA-N
XLogP3.09
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.21
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4-Dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazol-9-ol
CID 155567068
4-(trifluoromethyl)-4H-chromeno[3,4-d][1,2]oxazol-4-ol
CID 16762721
5-(4-Trifluoromethoxyphenyl)-4-isoxazolylmethanol
CID 22220981
8-fluoro-4-methyl-4H-chromeno[3,4-d][1,2]oxazole
CID 70356219
5-[2-(Difluoromethoxy)phenyl]-1,2-oxazole-4-carboxylic acid
CID 113276438
6-(1,1,2,3,3,3-Hexafluoropropoxy)-1,2-benzoxazole
CID 140979389
1,2-Benzoxazol-5-ylmethyl acetate;[4-oxo-2-(trifluoromethyl)chromen-6-yl]methyl acetate
CID 160223124
4-Methylpyrano[2,3-e][1,2]benzoxazol-2-one
CID 72698172
Chromeno[3,4-d][1,2]oxazol-4-one
CID 86219695
Hydroxy-8-{[5-(2-hydroxy-5-methylphenyl)isoxazol-4-yl]methyl}-3-phenyl-2h-chromen-2-one
CID 168475181
(4R)-4-(trifluoromethyl)chromeno[3,4-d][1,2]oxazol-4-ol
CID 42559529
(4S)-4-(trifluoromethyl)chromeno[3,4-d][1,2]oxazol-4-ol
CID 42559530

Frequently Asked Questions

What is the IUPAC name of 8-methyl-4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol?
The IUPAC name of 8-methyl-4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol (CID 101421658) is 8-methyl-4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol.
What is the SMILES notation for 8-methyl-4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol?
The canonical SMILES for 8-methyl-4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol is Cc1ccc2c(c1)-c1oncc1C(O)(C(F)(F)C(F)F)O2.
What is the InChIKey of 8-methyl-4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol?
The InChIKey is KRVQODKVENVFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4NO3/c1-6-2-3-9-7(4-6)10-8(5-18-21-10)13(19,20-9)12(16,17)11(14)15/h2-5,11,19H,1H3.
What are the key properties of 8-methyl-4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol?
8-methyl-4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol has a molecular weight of 303.21 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol is sourced from PubChem (CID 101421658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).