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

C20H22F3NO — CID 123895339

IUPAC3-[4-pent-1-ynyl-3-(trifluoromethyl)phenyl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole
SMILESCCCC#Cc1ccc(C2=NOC3CCCCCC23)cc1C(F)(F)F
InChIInChI=1S/C20H22F3NO/c1-2-3-5-8-14-11-12-15(13-17(14)20(21,22)23)19-16-9-6-4-7-10-18(16)25-24-19/h11-13,16,18H,2-4,6-7,9-10H2,1H3
InChIKeyVUGZRVNABZALSY-UHFFFAOYSA-N
MW349.40 g/mol
LogP5.54
Rot. Bonds2

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

3-[4-pent-1-ynyl-3-(trifluoromethyl)phenyl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole (PubChem CID 123895339) has the molecular formula C20H22F3NO and a molecular weight of 349.40 g/mol. Its IUPAC name is 3-[4-pent-1-ynyl-3-(trifluoromethyl)phenyl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole.

Molecular Properties

Compound Name3-[4-pent-1-ynyl-3-(trifluoromethyl)phenyl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole
PubChem CID123895339
Molecular FormulaC20H22F3NO
Molecular Weight349.40 g/mol
Exact Mass349.17
IUPAC Name3-[4-pent-1-ynyl-3-(trifluoromethyl)phenyl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole
SMILESCCCC#Cc1ccc(C2=NOC3CCCCCC23)cc1C(F)(F)F
InChIInChI=1S/C20H22F3NO/c1-2-3-5-8-14-11-12-15(13-17(14)20(21,22)23)19-16-9-6-4-7-10-18(16)25-24-19/h11-13,16,18H,2-4,6-7,9-10H2,1H3
InChIKeyVUGZRVNABZALSY-UHFFFAOYSA-N
XLogP5.54
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.40
LogP ≤ 55.54
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-(4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazol-3-yl)-2-(trifluoromethyl)benzonitrile
CID 60195262
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
3-[4-fluoro-2-(trifluoromethyl)phenyl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole
CID 71456786
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]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole
CID 60195264
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
1-[2,4-bis(trifluoromethyl)phenyl]-N-(cyclohexylmethoxy)propan-1-imine
CID 72491654

Frequently Asked Questions

What is the IUPAC name of 3-[4-pent-1-ynyl-3-(trifluoromethyl)phenyl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole?
The IUPAC name of 3-[4-pent-1-ynyl-3-(trifluoromethyl)phenyl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole (CID 123895339) is 3-[4-pent-1-ynyl-3-(trifluoromethyl)phenyl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole.
What is the SMILES notation for 3-[4-pent-1-ynyl-3-(trifluoromethyl)phenyl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole?
The canonical SMILES for 3-[4-pent-1-ynyl-3-(trifluoromethyl)phenyl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole is CCCC#Cc1ccc(C2=NOC3CCCCCC23)cc1C(F)(F)F.
What is the InChIKey of 3-[4-pent-1-ynyl-3-(trifluoromethyl)phenyl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole?
The InChIKey is VUGZRVNABZALSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO/c1-2-3-5-8-14-11-12-15(13-17(14)20(21,22)23)19-16-9-6-4-7-10-18(16)25-24-19/h11-13,16,18H,2-4,6-7,9-10H2,1H3.
What are the key properties of 3-[4-pent-1-ynyl-3-(trifluoromethyl)phenyl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole?
3-[4-pent-1-ynyl-3-(trifluoromethyl)phenyl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole has a molecular weight of 349.40 g/mol, XLogP of 5.54, 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-3-(trifluoromethyl)phenyl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole is sourced from PubChem (CID 123895339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).