3-[chloro-(2,4,5-trifluorophenyl)methyl]-2-methylfuran

C12H8ClF3O — CID 103303625

IUPAC3-[chloro-(2,4,5-trifluorophenyl)methyl]-2-methylfuran
SMILESCc1occc1C(Cl)c1cc(F)c(F)cc1F
InChIInChI=1S/C12H8ClF3O/c1-6-7(2-3-17-6)12(13)8-4-10(15)11(16)5-9(8)14/h2-5,12H,1H3
InChIKeyJFXQQSDBBIDIPG-UHFFFAOYSA-N
MW260.64 g/mol
LogP4.33
Rot. Bonds2

About 3-[chloro-(2,4,5-trifluorophenyl)methyl]-2-methylfuran

3-[chloro-(2,4,5-trifluorophenyl)methyl]-2-methylfuran (PubChem CID 103303625) has the molecular formula C12H8ClF3O and a molecular weight of 260.64 g/mol. Its IUPAC name is 3-[chloro-(2,4,5-trifluorophenyl)methyl]-2-methylfuran.

Molecular Properties

Compound Name3-[chloro-(2,4,5-trifluorophenyl)methyl]-2-methylfuran
PubChem CID103303625
Molecular FormulaC12H8ClF3O
Molecular Weight260.64 g/mol
Exact Mass260.02
IUPAC Name3-[chloro-(2,4,5-trifluorophenyl)methyl]-2-methylfuran
SMILESCc1occc1C(Cl)c1cc(F)c(F)cc1F
InChIInChI=1S/C12H8ClF3O/c1-6-7(2-3-17-6)12(13)8-4-10(15)11(16)5-9(8)14/h2-5,12H,1H3
InChIKeyJFXQQSDBBIDIPG-UHFFFAOYSA-N
XLogP4.33
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.64
LogP ≤ 54.33
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-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-2-methylfuran
CID 61083480
3-[chloro-(5-fluoro-2-methoxyphenyl)methyl]-2-methylfuran
CID 61086437
1-[chloro-(2-fluoro-3-methylphenyl)methyl]-2,4,5-trifluorobenzene
CID 103303846
3-[chloro-(3,4-dimethylphenyl)methyl]-2-methylfuran
CID 61082154
3-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]-2-methylfuran
CID 63431355
1-chloro-4-[chloro-(2,4,5-trifluorophenyl)methyl]-2,5-difluorobenzene
CID 103303789
1-[chloro-(2,3,4-trifluorophenyl)methyl]-2,4,5-trifluorobenzene
CID 103303785
N-[(2-chloro-4,5-difluorophenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine
CID 107476682
1-(2,4-difluorophenyl)-N-methyl-1-(2-methylfuran-3-yl)methanamine
CID 43484074
3-[chloro-(4-ethylphenyl)methyl]-2-methylfuran
CID 61085601
3-[chloro-(4-methoxy-3-methylphenyl)methyl]-2-methylfuran
CID 61084840
[(3,4-difluorophenyl)-(2-methylfuran-3-yl)methyl]hydrazine
CID 105269045

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-(2,4,5-trifluorophenyl)methyl]-2-methylfuran?
The IUPAC name of 3-[chloro-(2,4,5-trifluorophenyl)methyl]-2-methylfuran (CID 103303625) is 3-[chloro-(2,4,5-trifluorophenyl)methyl]-2-methylfuran.
What is the SMILES notation for 3-[chloro-(2,4,5-trifluorophenyl)methyl]-2-methylfuran?
The canonical SMILES for 3-[chloro-(2,4,5-trifluorophenyl)methyl]-2-methylfuran is Cc1occc1C(Cl)c1cc(F)c(F)cc1F.
What is the InChIKey of 3-[chloro-(2,4,5-trifluorophenyl)methyl]-2-methylfuran?
The InChIKey is JFXQQSDBBIDIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3O/c1-6-7(2-3-17-6)12(13)8-4-10(15)11(16)5-9(8)14/h2-5,12H,1H3.
What are the key properties of 3-[chloro-(2,4,5-trifluorophenyl)methyl]-2-methylfuran?
3-[chloro-(2,4,5-trifluorophenyl)methyl]-2-methylfuran has a molecular weight of 260.64 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(2,4,5-trifluorophenyl)methyl]-2-methylfuran is sourced from PubChem (CID 103303625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).