3-[chloro-(5-fluoro-2-methoxyphenyl)methyl]-2-methylfuran

C13H12ClFO2 — CID 61086437

IUPAC3-[chloro-(5-fluoro-2-methoxyphenyl)methyl]-2-methylfuran
SMILESCOc1ccc(F)cc1C(Cl)c1ccoc1C
InChIInChI=1S/C13H12ClFO2/c1-8-10(5-6-17-8)13(14)11-7-9(15)3-4-12(11)16-2/h3-7,13H,1-2H3
InChIKeyRRUBOPHNPSBVFT-UHFFFAOYSA-N
MW254.69 g/mol
LogP4.06
Rot. Bonds3

About 3-[chloro-(5-fluoro-2-methoxyphenyl)methyl]-2-methylfuran

3-[chloro-(5-fluoro-2-methoxyphenyl)methyl]-2-methylfuran (PubChem CID 61086437) has the molecular formula C13H12ClFO2 and a molecular weight of 254.69 g/mol. Its IUPAC name is 3-[chloro-(5-fluoro-2-methoxyphenyl)methyl]-2-methylfuran.

Molecular Properties

Compound Name3-[chloro-(5-fluoro-2-methoxyphenyl)methyl]-2-methylfuran
PubChem CID61086437
Molecular FormulaC13H12ClFO2
Molecular Weight254.69 g/mol
Exact Mass254.05
IUPAC Name3-[chloro-(5-fluoro-2-methoxyphenyl)methyl]-2-methylfuran
SMILESCOc1ccc(F)cc1C(Cl)c1ccoc1C
InChIInChI=1S/C13H12ClFO2/c1-8-10(5-6-17-8)13(14)11-7-9(15)3-4-12(11)16-2/h3-7,13H,1-2H3
InChIKeyRRUBOPHNPSBVFT-UHFFFAOYSA-N
XLogP4.06
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.69
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-[chloro-(5-fluoro-2-methoxyphenyl)methyl]furan
CID 106855501
2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]furan
CID 61083604
3-[chloro-(4-methoxy-3-methylphenyl)methyl]-2-methylfuran
CID 61084840
3-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-2-methylfuran
CID 61083480
2-[chloro-(2,6-dimethoxyphenyl)methyl]-4-fluoro-1-methoxybenzene
CID 61085421
4-fluoro-1-methoxy-2-propan-2-ylbenzene
CID 53399241
3-[chloro-(2,4,5-trifluorophenyl)methyl]-2-methylfuran
CID 103303625
1,3-dichloro-2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]benzene
CID 63433354
2-[chloro-(2-fluoro-6-methoxyphenyl)methyl]-4-fluoro-1-methoxybenzene
CID 65434058
2-(1-chloro-2,2-difluoroethyl)-4-fluoro-1-methoxybenzene
CID 103514435
1-bromo-3-chloro-5-[chloro-(5-fluoro-2-methoxyphenyl)methyl]benzene
CID 114020376
2-(1-chloro-2,2,2-trifluoroethyl)-4-fluoro-1-methoxybenzene
CID 61086434

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-(5-fluoro-2-methoxyphenyl)methyl]-2-methylfuran?
The IUPAC name of 3-[chloro-(5-fluoro-2-methoxyphenyl)methyl]-2-methylfuran (CID 61086437) is 3-[chloro-(5-fluoro-2-methoxyphenyl)methyl]-2-methylfuran.
What is the SMILES notation for 3-[chloro-(5-fluoro-2-methoxyphenyl)methyl]-2-methylfuran?
The canonical SMILES for 3-[chloro-(5-fluoro-2-methoxyphenyl)methyl]-2-methylfuran is COc1ccc(F)cc1C(Cl)c1ccoc1C.
What is the InChIKey of 3-[chloro-(5-fluoro-2-methoxyphenyl)methyl]-2-methylfuran?
The InChIKey is RRUBOPHNPSBVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFO2/c1-8-10(5-6-17-8)13(14)11-7-9(15)3-4-12(11)16-2/h3-7,13H,1-2H3.
What are the key properties of 3-[chloro-(5-fluoro-2-methoxyphenyl)methyl]-2-methylfuran?
3-[chloro-(5-fluoro-2-methoxyphenyl)methyl]-2-methylfuran has a molecular weight of 254.69 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(5-fluoro-2-methoxyphenyl)methyl]-2-methylfuran is sourced from PubChem (CID 61086437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).