3-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2,4,5-trimethylfuran

C16H16BrF3O — CID 65152402

IUPAC3-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2,4,5-trimethylfuran
SMILESCc1oc(C)c(C(Br)Cc2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C16H16BrF3O/c1-9-10(2)21-11(3)15(9)14(17)8-12-4-6-13(7-5-12)16(18,19)20/h4-7,14H,8H2,1-3H3
InChIKeyJVONBRMBGJZMGA-UHFFFAOYSA-N
MW361.20 g/mol
LogP5.90
Rot. Bonds3

About 3-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2,4,5-trimethylfuran

3-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2,4,5-trimethylfuran (PubChem CID 65152402) has the molecular formula C16H16BrF3O and a molecular weight of 361.20 g/mol. Its IUPAC name is 3-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2,4,5-trimethylfuran.

Molecular Properties

Compound Name3-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2,4,5-trimethylfuran
PubChem CID65152402
Molecular FormulaC16H16BrF3O
Molecular Weight361.20 g/mol
Exact Mass360.03
IUPAC Name3-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2,4,5-trimethylfuran
SMILESCc1oc(C)c(C(Br)Cc2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C16H16BrF3O/c1-9-10(2)21-11(3)15(9)14(17)8-12-4-6-13(7-5-12)16(18,19)20/h4-7,14H,8H2,1-3H3
InChIKeyJVONBRMBGJZMGA-UHFFFAOYSA-N
XLogP5.90
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.20
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Phenyl-3-(5-p-tolyl-furan-2-yl)-propenone
CID 5706152
(E)-1-(4-methylphenyl)-3-[5-(4-methylphenyl)furan-2-yl]prop-2-en-1-one
CID 5758250
2,5-Bis(4-methylphenyl)furan
CID 293209
3,4-Dimethyl-2,5-bis(4-methylphenyl)furan
CID 21790257
2-[4-(Trifluoromethyl)phenyl]-5-methylfuran
CID 10585314
2-(4-Trifluoromethylphenyl)furan
CID 10656151
2-Methyl-5-(p-fluorophenyl)furan
CID 18511384
2,5-Dimethyl-3-phenylfuran
CID 598957
2-(4-Methylphenyl)-5-phenylfuran
CID 10868234
2,3-Dimethyl-5-phenyl-furan
CID 11084344
Furan, 2-methyl-5-phenyl-
CID 11126536
(E)-3-(5-(4-fluorophenyl)furan-2-yl)-1-(p-tolyl)prop-2-en-1-one
CID 5727202

Frequently Asked Questions

What is the IUPAC name of 3-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2,4,5-trimethylfuran?
The IUPAC name of 3-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2,4,5-trimethylfuran (CID 65152402) is 3-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2,4,5-trimethylfuran.
What is the SMILES notation for 3-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2,4,5-trimethylfuran?
The canonical SMILES for 3-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2,4,5-trimethylfuran is Cc1oc(C)c(C(Br)Cc2ccc(C(F)(F)F)cc2)c1C.
What is the InChIKey of 3-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2,4,5-trimethylfuran?
The InChIKey is JVONBRMBGJZMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF3O/c1-9-10(2)21-11(3)15(9)14(17)8-12-4-6-13(7-5-12)16(18,19)20/h4-7,14H,8H2,1-3H3.
What are the key properties of 3-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2,4,5-trimethylfuran?
3-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2,4,5-trimethylfuran has a molecular weight of 361.20 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2,4,5-trimethylfuran is sourced from PubChem (CID 65152402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).