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

C21H24F3NO — CID 123417645

IUPAC3-[4-pent-1-ynyl-2-(trifluoromethyl)phenyl]-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole
SMILESCCCC#Cc1ccc(C2=NOC3CCCCCCC23)c(C(F)(F)F)c1
InChIInChI=1S/C21H24F3NO/c1-2-3-6-9-15-12-13-16(18(14-15)21(22,23)24)20-17-10-7-4-5-8-11-19(17)26-25-20/h12-14,17,19H,2-5,7-8,10-11H2,1H3
InChIKeyUKUXWXDXDBOXJT-UHFFFAOYSA-N
MW363.42 g/mol
LogP5.93
Rot. Bonds2

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

3-[4-pent-1-ynyl-2-(trifluoromethyl)phenyl]-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole (PubChem CID 123417645) has the molecular formula C21H24F3NO and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-[4-pent-1-ynyl-2-(trifluoromethyl)phenyl]-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole.

Molecular Properties

Compound Name3-[4-pent-1-ynyl-2-(trifluoromethyl)phenyl]-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole
PubChem CID123417645
Molecular FormulaC21H24F3NO
Molecular Weight363.42 g/mol
Exact Mass363.18
IUPAC Name3-[4-pent-1-ynyl-2-(trifluoromethyl)phenyl]-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole
SMILESCCCC#Cc1ccc(C2=NOC3CCCCCCC23)c(C(F)(F)F)c1
InChIInChI=1S/C21H24F3NO/c1-2-3-6-9-15-12-13-16(18(14-15)21(22,23)24)20-17-10-7-4-5-8-11-19(17)26-25-20/h12-14,17,19H,2-5,7-8,10-11H2,1H3
InChIKeyUKUXWXDXDBOXJT-UHFFFAOYSA-N
XLogP5.93
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.42
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-3-yl)-3-(trifluoromethyl)benzonitrile
CID 60195171
4-(3a,4,5,6,7,8,9,9a-Octahydrocycloocta[d][1,2]oxazol-3-yl)-2-(trifluoromethyl)benzonitrile
CID 60195265
4-(4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazol-3-yl)-3-(trifluoromethyl)benzonitrile
CID 71456785
4-(3a,4,5,6,7,8,9,9a-Octahydrocycloocta[d][1,2]oxazol-3-yl)-3-(trifluoromethyl)benzonitrile
CID 71456787
3-[4-Fluoro-3-(trifluoromethyl)phenyl]-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole
CID 71451461
3-[4-Fluoro-2-(trifluoromethyl)phenyl]-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole
CID 71455003
4-(Difluoromethylidene)-3-(2,4,6-trimethylphenyl)-1,2-oxazole
CID 13582992
5-Methyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole
CID 53921685
5-(difluoromethylidene)-3-(2,4,6-trimethylphenyl)-4H-1,2-oxazole
CID 134922223
5-Methyl-3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole
CID 58463999
(E)-1-[2,4-bis(trifluoromethyl)phenyl]-N-(cyclohexylmethoxy)propan-1-imine
CID 59021084
(E)-1-[2,4-bis(trifluoromethyl)phenyl]-N-(cyclohexylmethoxy)ethanimine
CID 59021217

Frequently Asked Questions

What is the IUPAC name of 3-[4-pent-1-ynyl-2-(trifluoromethyl)phenyl]-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole?
The IUPAC name of 3-[4-pent-1-ynyl-2-(trifluoromethyl)phenyl]-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole (CID 123417645) is 3-[4-pent-1-ynyl-2-(trifluoromethyl)phenyl]-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole.
What is the SMILES notation for 3-[4-pent-1-ynyl-2-(trifluoromethyl)phenyl]-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole?
The canonical SMILES for 3-[4-pent-1-ynyl-2-(trifluoromethyl)phenyl]-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole is CCCC#Cc1ccc(C2=NOC3CCCCCCC23)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-pent-1-ynyl-2-(trifluoromethyl)phenyl]-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole?
The InChIKey is UKUXWXDXDBOXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO/c1-2-3-6-9-15-12-13-16(18(14-15)21(22,23)24)20-17-10-7-4-5-8-11-19(17)26-25-20/h12-14,17,19H,2-5,7-8,10-11H2,1H3.
What are the key properties of 3-[4-pent-1-ynyl-2-(trifluoromethyl)phenyl]-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole?
3-[4-pent-1-ynyl-2-(trifluoromethyl)phenyl]-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole has a molecular weight of 363.42 g/mol, XLogP of 5.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-pent-1-ynyl-2-(trifluoromethyl)phenyl]-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole is sourced from PubChem (CID 123417645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).