4-methyl-5-(2-methylidenebut-3-enyl)-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazole

C16H16F3NO — CID 134580655

IUPAC4-methyl-5-(2-methylidenebut-3-enyl)-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazole
SMILESC=CC(=C)Cc1oc(C2=CCC(C(F)(F)F)C=C2)nc1C
InChIInChI=1S/C16H16F3NO/c1-4-10(2)9-14-11(3)20-15(21-14)12-5-7-13(8-6-12)16(17,18)19/h4-7,13H,1-2,8-9H2,3H3
InChIKeyWNYYEIGOQRFTOV-UHFFFAOYSA-N
MW295.30 g/mol
LogP4.79
Rot. Bonds4

About 4-methyl-5-(2-methylidenebut-3-enyl)-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazole

4-methyl-5-(2-methylidenebut-3-enyl)-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazole (PubChem CID 134580655) has the molecular formula C16H16F3NO and a molecular weight of 295.30 g/mol. Its IUPAC name is 4-methyl-5-(2-methylidenebut-3-enyl)-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazole.

Molecular Properties

Compound Name4-methyl-5-(2-methylidenebut-3-enyl)-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazole
PubChem CID134580655
Molecular FormulaC16H16F3NO
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name4-methyl-5-(2-methylidenebut-3-enyl)-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazole
SMILESC=CC(=C)Cc1oc(C2=CCC(C(F)(F)F)C=C2)nc1C
InChIInChI=1S/C16H16F3NO/c1-4-10(2)9-14-11(3)20-15(21-14)12-5-7-13(8-6-12)16(17,18)19/h4-7,13H,1-2,8-9H2,3H3
InChIKeyWNYYEIGOQRFTOV-UHFFFAOYSA-N
XLogP4.79
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(5-Fluoro-6-methylhepta-2,4,6-trien-3-yl)-2,4-dimethyl-1,3-oxazole
CID 91492923
2-(5-Ethyl-7-fluorocyclohepta-1,3,6-trien-1-yl)-7-methyl-5-(trifluoromethyl)-8,9-dihydrocycloocta[d][1,3]oxazole
CID 123637538
Ethane;2-methyl-5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazole
CID 142292477
2-Methyl-5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazole
CID 142292478
4-Ethyl-2-(4-fluorocyclohepta-1,3,5-trien-1-yl)-5-methyl-1,3-oxazole
CID 142936356
1-[4-Methyl-2-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-5-yl]but-3-en-1-ol
CID 142952075
2-(4-fluorocyclohepta-1,3,6-trien-1-yl)-5-methyl-4-[(2E)-penta-2,4-dien-2-yl]-1,3-oxazole
CID 144879705
1-[4-Methyl-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-5-yl]but-3-en-1-ol
CID 152940908
2-[(E)-2-cyclopropylethenyl]-5-propan-2-yl-4-(trifluoromethyl)-1,3-oxazole
CID 176763539
(2E,4E,6E)-5-fluorodeca-2,4,6-trien-2-amine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 178040557
4-Ethyl-2-(4-fluorocyclohepta-1,3-dien-1-yl)-5-methyl-1,3-oxazole
CID 142936155
4-ethyl-2-[(1Z,3E)-1-(1-fluorocyclopropyl)penta-1,3-dien-3-yl]-5-methyl-1,3-oxazole
CID 142936506

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(2-methylidenebut-3-enyl)-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazole?
The IUPAC name of 4-methyl-5-(2-methylidenebut-3-enyl)-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazole (CID 134580655) is 4-methyl-5-(2-methylidenebut-3-enyl)-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazole.
What is the SMILES notation for 4-methyl-5-(2-methylidenebut-3-enyl)-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazole?
The canonical SMILES for 4-methyl-5-(2-methylidenebut-3-enyl)-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazole is C=CC(=C)Cc1oc(C2=CCC(C(F)(F)F)C=C2)nc1C.
What is the InChIKey of 4-methyl-5-(2-methylidenebut-3-enyl)-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazole?
The InChIKey is WNYYEIGOQRFTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO/c1-4-10(2)9-14-11(3)20-15(21-14)12-5-7-13(8-6-12)16(17,18)19/h4-7,13H,1-2,8-9H2,3H3.
What are the key properties of 4-methyl-5-(2-methylidenebut-3-enyl)-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazole?
4-methyl-5-(2-methylidenebut-3-enyl)-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazole has a molecular weight of 295.30 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(2-methylidenebut-3-enyl)-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazole is sourced from PubChem (CID 134580655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).