3-[4-fluoro-3-(trifluoromethyl)phenyl]-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole

C16H17F4NO — CID 71451461

IUPAC3-[4-fluoro-3-(trifluoromethyl)phenyl]-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole
SMILESFc1ccc(C2=NOC3CCCCCCC23)cc1C(F)(F)F
InChIInChI=1S/C16H17F4NO/c17-13-8-7-10(9-12(13)16(18,19)20)15-11-5-3-1-2-4-6-14(11)22-21-15/h7-9,11,14H,1-6H2
InChIKeyPTCNDYVSDJGJEI-UHFFFAOYSA-N
MW315.31 g/mol
LogP4.92
Rot. Bonds1

About 3-[4-fluoro-3-(trifluoromethyl)phenyl]-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole

3-[4-fluoro-3-(trifluoromethyl)phenyl]-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole (PubChem CID 71451461) has the molecular formula C16H17F4NO and a molecular weight of 315.31 g/mol. Its IUPAC name is 3-[4-fluoro-3-(trifluoromethyl)phenyl]-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole.

Molecular Properties

Compound Name3-[4-fluoro-3-(trifluoromethyl)phenyl]-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole
PubChem CID71451461
Molecular FormulaC16H17F4NO
Molecular Weight315.31 g/mol
Exact Mass315.12
IUPAC Name3-[4-fluoro-3-(trifluoromethyl)phenyl]-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole
SMILESFc1ccc(C2=NOC3CCCCCCC23)cc1C(F)(F)F
InChIInChI=1S/C16H17F4NO/c17-13-8-7-10(9-12(13)16(18,19)20)15-11-5-3-1-2-4-6-14(11)22-21-15/h7-9,11,14H,1-6H2
InChIKeyPTCNDYVSDJGJEI-UHFFFAOYSA-N
XLogP4.92
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-(trifluoromethyl)phenyl]-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole?
The IUPAC name of 3-[4-fluoro-3-(trifluoromethyl)phenyl]-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole (CID 71451461) is 3-[4-fluoro-3-(trifluoromethyl)phenyl]-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole.
What is the SMILES notation for 3-[4-fluoro-3-(trifluoromethyl)phenyl]-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole?
The canonical SMILES for 3-[4-fluoro-3-(trifluoromethyl)phenyl]-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole is Fc1ccc(C2=NOC3CCCCCCC23)cc1C(F)(F)F.
What is the InChIKey of 3-[4-fluoro-3-(trifluoromethyl)phenyl]-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole?
The InChIKey is PTCNDYVSDJGJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F4NO/c17-13-8-7-10(9-12(13)16(18,19)20)15-11-5-3-1-2-4-6-14(11)22-21-15/h7-9,11,14H,1-6H2.
What are the key properties of 3-[4-fluoro-3-(trifluoromethyl)phenyl]-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole?
3-[4-fluoro-3-(trifluoromethyl)phenyl]-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole has a molecular weight of 315.31 g/mol, XLogP of 4.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-(trifluoromethyl)phenyl]-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole is sourced from PubChem (CID 71451461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).