2-(5-ethyl-7-fluorocyclohepta-1,3,6-trien-1-yl)-7-methyl-5-(trifluoromethyl)-8,9-dihydrocycloocta[d][1,3]oxazole

C20H19F4NO — CID 123637538

IUPAC2-(5-ethyl-7-fluorocyclohepta-1,3,6-trien-1-yl)-7-methyl-5-(trifluoromethyl)-8,9-dihydrocycloocta[d][1,3]oxazole
SMILESCCC1C=CC=C(c2nc3c(o2)CCC(C)=CC(C(F)(F)F)=C3)C(F)=C1
InChIInChI=1S/C20H19F4NO/c1-3-13-5-4-6-15(16(21)10-13)19-25-17-11-14(20(22,23)24)9-12(2)7-8-18(17)26-19/h4-6,9-11,13H,3,7-8H2,1-2H3
InChIKeySWONGHIQRCLYNG-UHFFFAOYSA-N
MW365.37 g/mol
LogP6.35
Rot. Bonds2

About 2-(5-ethyl-7-fluorocyclohepta-1,3,6-trien-1-yl)-7-methyl-5-(trifluoromethyl)-8,9-dihydrocycloocta[d][1,3]oxazole

2-(5-ethyl-7-fluorocyclohepta-1,3,6-trien-1-yl)-7-methyl-5-(trifluoromethyl)-8,9-dihydrocycloocta[d][1,3]oxazole (PubChem CID 123637538) has the molecular formula C20H19F4NO and a molecular weight of 365.37 g/mol. Its IUPAC name is 2-(5-ethyl-7-fluorocyclohepta-1,3,6-trien-1-yl)-7-methyl-5-(trifluoromethyl)-8,9-dihydrocycloocta[d][1,3]oxazole.

Molecular Properties

Compound Name2-(5-ethyl-7-fluorocyclohepta-1,3,6-trien-1-yl)-7-methyl-5-(trifluoromethyl)-8,9-dihydrocycloocta[d][1,3]oxazole
PubChem CID123637538
Molecular FormulaC20H19F4NO
Molecular Weight365.37 g/mol
Exact Mass365.14
IUPAC Name2-(5-ethyl-7-fluorocyclohepta-1,3,6-trien-1-yl)-7-methyl-5-(trifluoromethyl)-8,9-dihydrocycloocta[d][1,3]oxazole
SMILESCCC1C=CC=C(c2nc3c(o2)CCC(C)=CC(C(F)(F)F)=C3)C(F)=C1
InChIInChI=1S/C20H19F4NO/c1-3-13-5-4-6-15(16(21)10-13)19-25-17-11-14(20(22,23)24)9-12(2)7-8-18(17)26-19/h4-6,9-11,13H,3,7-8H2,1-2H3
InChIKeySWONGHIQRCLYNG-UHFFFAOYSA-N
XLogP6.35
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.37
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

O-[[6-methyl-4-[4-methyl-2-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-1,3-oxazol-5-yl]cyclohexa-1,3-dien-1-yl]methyl]hydroxylamine
CID 68023441
5-(5-Fluoro-6-methylhepta-2,4,6-trien-3-yl)-2,4-dimethyl-1,3-oxazole
CID 91492923
4-Methyl-5-(2-methylidenebut-3-enyl)-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazole
CID 134580655
4-Cyclohexyl-5-(5-fluoro-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2-methyl-1,3-oxazole
CID 142195630
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
2-(4-fluorocyclohepta-1,3,6-trien-1-yl)-5-methyl-4-[(2E)-penta-2,4-dien-2-yl]-1,3-oxazole
CID 144879705
4-Ethyl-2-(4-fluorocyclohepta-1,3-dien-1-yl)-5-methyl-1,3-oxazole
CID 142936155
(1E,3Z)-2-fluoro-3-[5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazol-2-yl]hexa-1,3-dien-1-amine
CID 162558482
2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 178040376
5-[(Z)-but-2-en-2-yl]-4-ethenyl-2-methyl-1,3-oxazole
CID 89590902
2,5-Dimethyl-4,5-dihydro-1,3-benzoxazole
CID 90363977

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-7-fluorocyclohepta-1,3,6-trien-1-yl)-7-methyl-5-(trifluoromethyl)-8,9-dihydrocycloocta[d][1,3]oxazole?
The IUPAC name of 2-(5-ethyl-7-fluorocyclohepta-1,3,6-trien-1-yl)-7-methyl-5-(trifluoromethyl)-8,9-dihydrocycloocta[d][1,3]oxazole (CID 123637538) is 2-(5-ethyl-7-fluorocyclohepta-1,3,6-trien-1-yl)-7-methyl-5-(trifluoromethyl)-8,9-dihydrocycloocta[d][1,3]oxazole.
What is the SMILES notation for 2-(5-ethyl-7-fluorocyclohepta-1,3,6-trien-1-yl)-7-methyl-5-(trifluoromethyl)-8,9-dihydrocycloocta[d][1,3]oxazole?
The canonical SMILES for 2-(5-ethyl-7-fluorocyclohepta-1,3,6-trien-1-yl)-7-methyl-5-(trifluoromethyl)-8,9-dihydrocycloocta[d][1,3]oxazole is CCC1C=CC=C(c2nc3c(o2)CCC(C)=CC(C(F)(F)F)=C3)C(F)=C1.
What is the InChIKey of 2-(5-ethyl-7-fluorocyclohepta-1,3,6-trien-1-yl)-7-methyl-5-(trifluoromethyl)-8,9-dihydrocycloocta[d][1,3]oxazole?
The InChIKey is SWONGHIQRCLYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4NO/c1-3-13-5-4-6-15(16(21)10-13)19-25-17-11-14(20(22,23)24)9-12(2)7-8-18(17)26-19/h4-6,9-11,13H,3,7-8H2,1-2H3.
What are the key properties of 2-(5-ethyl-7-fluorocyclohepta-1,3,6-trien-1-yl)-7-methyl-5-(trifluoromethyl)-8,9-dihydrocycloocta[d][1,3]oxazole?
2-(5-ethyl-7-fluorocyclohepta-1,3,6-trien-1-yl)-7-methyl-5-(trifluoromethyl)-8,9-dihydrocycloocta[d][1,3]oxazole has a molecular weight of 365.37 g/mol, XLogP of 6.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-7-fluorocyclohepta-1,3,6-trien-1-yl)-7-methyl-5-(trifluoromethyl)-8,9-dihydrocycloocta[d][1,3]oxazole is sourced from PubChem (CID 123637538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).