2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-5-nitrofuran

C12H9ClFNO4 — CID 61084065

IUPAC2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-5-nitrofuran
SMILESCOc1ccc(C(Cl)c2ccc([N+](=O)[O-])o2)c(F)c1
InChIInChI=1S/C12H9ClFNO4/c1-18-7-2-3-8(9(14)6-7)12(13)10-4-5-11(19-10)15(16)17/h2-6,12H,1H3
InChIKeyCYZZSCBULNRZGK-UHFFFAOYSA-N
MW285.66 g/mol
LogP3.66
Rot. Bonds4

About 2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-5-nitrofuran

2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-5-nitrofuran (PubChem CID 61084065) has the molecular formula C12H9ClFNO4 and a molecular weight of 285.66 g/mol. Its IUPAC name is 2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-5-nitrofuran.

Molecular Properties

Compound Name2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-5-nitrofuran
PubChem CID61084065
Molecular FormulaC12H9ClFNO4
Molecular Weight285.66 g/mol
Exact Mass285.02
IUPAC Name2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-5-nitrofuran
SMILESCOc1ccc(C(Cl)c2ccc([N+](=O)[O-])o2)c(F)c1
InChIInChI=1S/C12H9ClFNO4/c1-18-7-2-3-8(9(14)6-7)12(13)10-4-5-11(19-10)15(16)17/h2-6,12H,1H3
InChIKeyCYZZSCBULNRZGK-UHFFFAOYSA-N
XLogP3.66
TPSA65.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.66
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-5-nitrofuran
CID 61098807
(2,6-difluoro-4-methoxyphenyl)-(5-nitrofuran-2-yl)methanol
CID 61099625
2-[bromo-(2,4-dimethoxyphenyl)methyl]-5-nitrofuran
CID 61095917
(2,4-dimethoxyphenyl)-(5-nitrofuran-2-yl)methanol
CID 61087514
3-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-2-methylfuran
CID 61083480
1,3-dichloro-2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]benzene
CID 63434136
2-[chloro-(2,4,6-trimethylphenyl)methyl]-5-nitrofuran
CID 61085395
1-(1-chloro-2,2-dimethylpropyl)-2-fluoro-4-methoxybenzene
CID 61084063
1-[chloro-(2,5-dimethylphenyl)methyl]-2-fluoro-4-methoxybenzene
CID 55197963
(5-chloro-2-methoxyphenyl)-(5-nitrofuran-2-yl)methanol
CID 104546223
2-[(4-bromonaphthalen-1-yl)-chloromethyl]-5-nitrofuran
CID 79591169
3-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-2,5-dimethylthiophene
CID 102884472

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-5-nitrofuran?
The IUPAC name of 2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-5-nitrofuran (CID 61084065) is 2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-5-nitrofuran.
What is the SMILES notation for 2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-5-nitrofuran?
The canonical SMILES for 2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-5-nitrofuran is COc1ccc(C(Cl)c2ccc([N+](=O)[O-])o2)c(F)c1.
What is the InChIKey of 2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-5-nitrofuran?
The InChIKey is CYZZSCBULNRZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNO4/c1-18-7-2-3-8(9(14)6-7)12(13)10-4-5-11(19-10)15(16)17/h2-6,12H,1H3.
What are the key properties of 2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-5-nitrofuran?
2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-5-nitrofuran has a molecular weight of 285.66 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-5-nitrofuran is sourced from PubChem (CID 61084065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).