7,9-dimethyl-4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol

C14H11F4NO3 — CID 101421665

IUPAC7,9-dimethyl-4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol
SMILESCc1cc(C)c2c(c1)OC(O)(C(F)(F)C(F)F)c1cnoc1-2
InChIInChI=1S/C14H11F4NO3/c1-6-3-7(2)10-9(4-6)21-14(20,13(17,18)12(15)16)8-5-19-22-11(8)10/h3-5,12,20H,1-2H3
InChIKeyIUGOXBRUHRRRQX-UHFFFAOYSA-N
MW317.24 g/mol
LogP3.40
Rot. Bonds2

About 7,9-dimethyl-4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol

7,9-dimethyl-4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol (PubChem CID 101421665) has the molecular formula C14H11F4NO3 and a molecular weight of 317.24 g/mol. Its IUPAC name is 7,9-dimethyl-4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol.

Molecular Properties

Compound Name7,9-dimethyl-4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol
PubChem CID101421665
Molecular FormulaC14H11F4NO3
Molecular Weight317.24 g/mol
Exact Mass317.07
IUPAC Name7,9-dimethyl-4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol
SMILESCc1cc(C)c2c(c1)OC(O)(C(F)(F)C(F)F)c1cnoc1-2
InChIInChI=1S/C14H11F4NO3/c1-6-3-7(2)10-9(4-6)21-14(20,13(17,18)12(15)16)8-5-19-22-11(8)10/h3-5,12,20H,1-2H3
InChIKeyIUGOXBRUHRRRQX-UHFFFAOYSA-N
XLogP3.40
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 53.40
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

7-(1,1-Dimethylheptyl)-9-methoxy-4,4-dimethyl-4H-[1]benzopyrano[3,4-d]isoxazole
CID 132510986
4,4-Dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazol-9-ol
CID 155567068
3-[4,4-Dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazol-9-yl]oxypropan-1-ol
CID 155568163
4-(trifluoromethyl)-4H-chromeno[3,4-d][1,2]oxazol-4-ol
CID 16762721
8-fluoro-4-methyl-4H-chromeno[3,4-d][1,2]oxazole
CID 70356219
(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
8-fluoro-4H-chromeno[3,4-d][1,2]oxazole
CID 55255299
8-Methyl-4-(trifluoromethyl)chromeno[3,4-d][1,2]oxazol-4-ol
CID 101421656
4-(1,1,2,2-Tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol
CID 101421657
8-Methyl-4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol
CID 101421658
spiro(4H-chromeno[3,4-d]isoxazole-4,1'-cyclohexane)
CID 45035716

Frequently Asked Questions

What is the IUPAC name of 7,9-dimethyl-4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol?
The IUPAC name of 7,9-dimethyl-4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol (CID 101421665) is 7,9-dimethyl-4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol.
What is the SMILES notation for 7,9-dimethyl-4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol?
The canonical SMILES for 7,9-dimethyl-4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol is Cc1cc(C)c2c(c1)OC(O)(C(F)(F)C(F)F)c1cnoc1-2.
What is the InChIKey of 7,9-dimethyl-4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol?
The InChIKey is IUGOXBRUHRRRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F4NO3/c1-6-3-7(2)10-9(4-6)21-14(20,13(17,18)12(15)16)8-5-19-22-11(8)10/h3-5,12,20H,1-2H3.
What are the key properties of 7,9-dimethyl-4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol?
7,9-dimethyl-4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol has a molecular weight of 317.24 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dimethyl-4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol is sourced from PubChem (CID 101421665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).