3-[bromo-(2,4,5-trifluorophenyl)methyl]-2,4,5-trimethylfuran

C14H12BrF3O — CID 103304126

IUPAC3-[bromo-(2,4,5-trifluorophenyl)methyl]-2,4,5-trimethylfuran
SMILESCc1oc(C)c(C(Br)c2cc(F)c(F)cc2F)c1C
InChIInChI=1S/C14H12BrF3O/c1-6-7(2)19-8(3)13(6)14(15)9-4-11(17)12(18)5-10(9)16/h4-5,14H,1-3H3
InChIKeyOAPCYUZVDCDLEK-UHFFFAOYSA-N
MW333.15 g/mol
LogP5.11
Rot. Bonds2

About 3-[bromo-(2,4,5-trifluorophenyl)methyl]-2,4,5-trimethylfuran

3-[bromo-(2,4,5-trifluorophenyl)methyl]-2,4,5-trimethylfuran (PubChem CID 103304126) has the molecular formula C14H12BrF3O and a molecular weight of 333.15 g/mol. Its IUPAC name is 3-[bromo-(2,4,5-trifluorophenyl)methyl]-2,4,5-trimethylfuran.

Molecular Properties

Compound Name3-[bromo-(2,4,5-trifluorophenyl)methyl]-2,4,5-trimethylfuran
PubChem CID103304126
Molecular FormulaC14H12BrF3O
Molecular Weight333.15 g/mol
Exact Mass332.00
IUPAC Name3-[bromo-(2,4,5-trifluorophenyl)methyl]-2,4,5-trimethylfuran
SMILESCc1oc(C)c(C(Br)c2cc(F)c(F)cc2F)c1C
InChIInChI=1S/C14H12BrF3O/c1-6-7(2)19-8(3)13(6)14(15)9-4-11(17)12(18)5-10(9)16/h4-5,14H,1-3H3
InChIKeyOAPCYUZVDCDLEK-UHFFFAOYSA-N
XLogP5.11
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.15
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-2,4,5-trimethylfuran
CID 65152045
3-[bromo-(2,5-dibromophenyl)methyl]-2,4,5-trimethylfuran
CID 65152041
6-bromo-7-[bromo-(2,4,5-trimethylfuran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 65152583
3-[bromo-(2,4,5-trifluorophenyl)methyl]-4-methylthiophene
CID 103304188
1-[bromo-(5-chloro-2-methylphenyl)methyl]-2,4,5-trifluorobenzene
CID 103304482
1-[bromo-(2-bromo-5-methylphenyl)methyl]-2,4,5-trifluorobenzene
CID 103304191
2-[bromo-(2,4,5-trifluorophenyl)methyl]furan
CID 103304265
2-bromo-5-[bromo-(2,4-difluoro-5-methylphenyl)methyl]furan
CID 79731362
1-[bromo-(3,5-dimethoxyphenyl)methyl]-2,4,5-trifluorobenzene
CID 103304368
2-[bromo-(2,5-difluoro-4-methylphenyl)methyl]-5-chlorofuran
CID 106689180
(2,3,4-trifluorophenyl)-(2,4,5-trimethylfuran-3-yl)methanamine
CID 115855177
(2,3,4-trifluorophenyl)-(2,4,5-trimethylfuran-3-yl)methanol
CID 115796955

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(2,4,5-trifluorophenyl)methyl]-2,4,5-trimethylfuran?
The IUPAC name of 3-[bromo-(2,4,5-trifluorophenyl)methyl]-2,4,5-trimethylfuran (CID 103304126) is 3-[bromo-(2,4,5-trifluorophenyl)methyl]-2,4,5-trimethylfuran.
What is the SMILES notation for 3-[bromo-(2,4,5-trifluorophenyl)methyl]-2,4,5-trimethylfuran?
The canonical SMILES for 3-[bromo-(2,4,5-trifluorophenyl)methyl]-2,4,5-trimethylfuran is Cc1oc(C)c(C(Br)c2cc(F)c(F)cc2F)c1C.
What is the InChIKey of 3-[bromo-(2,4,5-trifluorophenyl)methyl]-2,4,5-trimethylfuran?
The InChIKey is OAPCYUZVDCDLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF3O/c1-6-7(2)19-8(3)13(6)14(15)9-4-11(17)12(18)5-10(9)16/h4-5,14H,1-3H3.
What are the key properties of 3-[bromo-(2,4,5-trifluorophenyl)methyl]-2,4,5-trimethylfuran?
3-[bromo-(2,4,5-trifluorophenyl)methyl]-2,4,5-trimethylfuran has a molecular weight of 333.15 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(2,4,5-trifluorophenyl)methyl]-2,4,5-trimethylfuran is sourced from PubChem (CID 103304126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).