4-(3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazol-3-yl)-3-(trifluoromethyl)benzonitrile

C17H17F3N2O — CID 71456787

IUPAC4-(3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazol-3-yl)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C2=NOC3CCCCCCC23)c(C(F)(F)F)c1
InChIInChI=1S/C17H17F3N2O/c18-17(19,20)14-9-11(10-21)7-8-12(14)16-13-5-3-1-2-4-6-15(13)23-22-16/h7-9,13,15H,1-6H2
InChIKeyMZBCZNSSHQAROD-UHFFFAOYSA-N
MW322.33 g/mol
LogP4.65
Rot. Bonds1

About 4-(3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazol-3-yl)-3-(trifluoromethyl)benzonitrile

4-(3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazol-3-yl)-3-(trifluoromethyl)benzonitrile (PubChem CID 71456787) has the molecular formula C17H17F3N2O and a molecular weight of 322.33 g/mol. Its IUPAC name is 4-(3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazol-3-yl)-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazol-3-yl)-3-(trifluoromethyl)benzonitrile
PubChem CID71456787
Molecular FormulaC17H17F3N2O
Molecular Weight322.33 g/mol
Exact Mass322.13
IUPAC Name4-(3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazol-3-yl)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C2=NOC3CCCCCCC23)c(C(F)(F)F)c1
InChIInChI=1S/C17H17F3N2O/c18-17(19,20)14-9-11(10-21)7-8-12(14)16-13-5-3-1-2-4-6-15(13)23-22-16/h7-9,13,15H,1-6H2
InChIKeyMZBCZNSSHQAROD-UHFFFAOYSA-N
XLogP4.65
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazol-3-yl)-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazol-3-yl)-3-(trifluoromethyl)benzonitrile (CID 71456787) is 4-(3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazol-3-yl)-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazol-3-yl)-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazol-3-yl)-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(C2=NOC3CCCCCCC23)c(C(F)(F)F)c1.
What is the InChIKey of 4-(3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazol-3-yl)-3-(trifluoromethyl)benzonitrile?
The InChIKey is MZBCZNSSHQAROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O/c18-17(19,20)14-9-11(10-21)7-8-12(14)16-13-5-3-1-2-4-6-15(13)23-22-16/h7-9,13,15H,1-6H2.
What are the key properties of 4-(3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazol-3-yl)-3-(trifluoromethyl)benzonitrile?
4-(3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazol-3-yl)-3-(trifluoromethyl)benzonitrile has a molecular weight of 322.33 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazol-3-yl)-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 71456787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).