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

C12H7F4NO3 — CID 101421657

IUPAC4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol
SMILESOC1(C(F)(F)C(F)F)Oc2ccccc2-c2oncc21
InChIInChI=1S/C12H7F4NO3/c13-10(14)11(15,16)12(18)7-5-17-20-9(7)6-3-1-2-4-8(6)19-12/h1-5,10,18H
InChIKeyIREJWBWHAVDUMM-UHFFFAOYSA-N
MW289.18 g/mol
LogP2.78
Rot. Bonds2

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

4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol (PubChem CID 101421657) has the molecular formula C12H7F4NO3 and a molecular weight of 289.18 g/mol. Its IUPAC name is 4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol.

Molecular Properties

Compound Name4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol
PubChem CID101421657
Molecular FormulaC12H7F4NO3
Molecular Weight289.18 g/mol
Exact Mass289.04
IUPAC Name4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol
SMILESOC1(C(F)(F)C(F)F)Oc2ccccc2-c2oncc21
InChIInChI=1S/C12H7F4NO3/c13-10(14)11(15,16)12(18)7-5-17-20-9(7)6-3-1-2-4-8(6)19-12/h1-5,10,18H
InChIKeyIREJWBWHAVDUMM-UHFFFAOYSA-N
XLogP2.78
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.18
LogP ≤ 52.78
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
4-(2,2,2-Trifluoroethoxy)-1,2-benzoxazole
CID 91403919
5-[2-(Difluoromethoxy)phenyl]-1,2-oxazole-4-carboxylic acid
CID 113276438
5-[2-(Trifluoromethoxy)phenyl]-1,2-oxazole
CID 140278843
6-(1,1,2,3,3,3-Hexafluoropropoxy)-1,2-benzoxazole
CID 140979389
Methyl 5-[2-(difluoromethoxy)phenyl]-1,2-oxazole-4-carboxylate
CID 175455125
Chromeno[3,4-d][1,2]oxazol-4-one
CID 86219695
(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 4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol?
The IUPAC name of 4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol (CID 101421657) is 4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol.
What is the SMILES notation for 4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol?
The canonical SMILES for 4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol is OC1(C(F)(F)C(F)F)Oc2ccccc2-c2oncc21.
What is the InChIKey of 4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol?
The InChIKey is IREJWBWHAVDUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F4NO3/c13-10(14)11(15,16)12(18)7-5-17-20-9(7)6-3-1-2-4-8(6)19-12/h1-5,10,18H.
What are the key properties of 4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol?
4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol has a molecular weight of 289.18 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol is sourced from PubChem (CID 101421657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).