1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]propan-2-ol

C22H16F9NO3 — CID 11555330

IUPAC1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]propan-2-ol
SMILESCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCc1nc(-c2cccc(C(F)(F)F)c2)oc1C
InChIInChI=1S/C22H16F9NO3/c1-11-8-14(19(33,21(26,27)28)22(29,30)31)6-7-17(11)34-10-16-12(2)35-18(32-16)13-4-3-5-15(9-13)20(23,24)25/h3-9,33H,10H2,1-2H3
InChIKeySSHHNOWTPGGKMX-UHFFFAOYSA-N
MW513.36 g/mol
LogP6.87
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]propan-2-ol (PubChem CID 11555330) has the molecular formula C22H16F9NO3 and a molecular weight of 513.36 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]propan-2-ol
PubChem CID11555330
Molecular FormulaC22H16F9NO3
Molecular Weight513.36 g/mol
Exact Mass513.10
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]propan-2-ol
SMILESCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCc1nc(-c2cccc(C(F)(F)F)c2)oc1C
InChIInChI=1S/C22H16F9NO3/c1-11-8-14(19(33,21(26,27)28)22(29,30)31)6-7-17(11)34-10-16-12(2)35-18(32-16)13-4-3-5-15(9-13)20(23,24)25/h3-9,33H,10H2,1-2H3
InChIKeySSHHNOWTPGGKMX-UHFFFAOYSA-N
XLogP6.87
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.36
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]propan-2-ol (CID 11555330) is 1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]propan-2-ol is Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCc1nc(-c2cccc(C(F)(F)F)c2)oc1C.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]propan-2-ol?
The InChIKey is SSHHNOWTPGGKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F9NO3/c1-11-8-14(19(33,21(26,27)28)22(29,30)31)6-7-17(11)34-10-16-12(2)35-18(32-16)13-4-3-5-15(9-13)20(23,24)25/h3-9,33H,10H2,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]propan-2-ol has a molecular weight of 513.36 g/mol, XLogP of 6.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]propan-2-ol is sourced from PubChem (CID 11555330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).