4-[1-chloro-2-(4-nitrophenyl)ethyl]-2-fluoro-1-methoxybenzene

C15H13ClFNO3 — CID 63017008

IUPAC4-[1-chloro-2-(4-nitrophenyl)ethyl]-2-fluoro-1-methoxybenzene
SMILESCOc1ccc(C(Cl)Cc2ccc([N+](=O)[O-])cc2)cc1F
InChIInChI=1S/C15H13ClFNO3/c1-21-15-7-4-11(9-14(15)17)13(16)8-10-2-5-12(6-3-10)18(19)20/h2-7,9,13H,8H2,1H3
InChIKeyAEOPJQLXHMOFCE-UHFFFAOYSA-N
MW309.72 g/mol
LogP4.27
Rot. Bonds5

About 4-[1-chloro-2-(4-nitrophenyl)ethyl]-2-fluoro-1-methoxybenzene

4-[1-chloro-2-(4-nitrophenyl)ethyl]-2-fluoro-1-methoxybenzene (PubChem CID 63017008) has the molecular formula C15H13ClFNO3 and a molecular weight of 309.72 g/mol. Its IUPAC name is 4-[1-chloro-2-(4-nitrophenyl)ethyl]-2-fluoro-1-methoxybenzene.

Molecular Properties

Compound Name4-[1-chloro-2-(4-nitrophenyl)ethyl]-2-fluoro-1-methoxybenzene
PubChem CID63017008
Molecular FormulaC15H13ClFNO3
Molecular Weight309.72 g/mol
Exact Mass309.06
IUPAC Name4-[1-chloro-2-(4-nitrophenyl)ethyl]-2-fluoro-1-methoxybenzene
SMILESCOc1ccc(C(Cl)Cc2ccc([N+](=O)[O-])cc2)cc1F
InChIInChI=1S/C15H13ClFNO3/c1-21-15-7-4-11(9-14(15)17)13(16)8-10-2-5-12(6-3-10)18(19)20/h2-7,9,13H,8H2,1H3
InChIKeyAEOPJQLXHMOFCE-UHFFFAOYSA-N
XLogP4.27
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.72
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-[2-chloro-2-(4-propan-2-ylphenyl)ethyl]-4-nitrobenzene
CID 63518674
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-nitroaniline
CID 31920907
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 18097036
4-[1-chloro-2-(4-methylphenyl)ethyl]-1-fluoro-2-methoxybenzene
CID 81284003
1-[1-chloro-2-(4-nitrophenyl)ethyl]-3-iodobenzene
CID 55224253
2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,4-difluorobenzene
CID 63016833
1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111382526
1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[2-(4-nitroanilino)ethyl]urea
CID 86914296
2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,3,5-trimethylbenzene
CID 63542458
2-chloro-4-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-1-fluorobenzene
CID 82876049
4-(chloromethyl)-2-fluoro-1-(2-methoxy-5-nitrophenoxy)benzene
CID 61031938
4-(dichloromethyl)-2-fluoro-1-methoxybenzene
CID 150361147

Frequently Asked Questions

What is the IUPAC name of 4-[1-chloro-2-(4-nitrophenyl)ethyl]-2-fluoro-1-methoxybenzene?
The IUPAC name of 4-[1-chloro-2-(4-nitrophenyl)ethyl]-2-fluoro-1-methoxybenzene (CID 63017008) is 4-[1-chloro-2-(4-nitrophenyl)ethyl]-2-fluoro-1-methoxybenzene.
What is the SMILES notation for 4-[1-chloro-2-(4-nitrophenyl)ethyl]-2-fluoro-1-methoxybenzene?
The canonical SMILES for 4-[1-chloro-2-(4-nitrophenyl)ethyl]-2-fluoro-1-methoxybenzene is COc1ccc(C(Cl)Cc2ccc([N+](=O)[O-])cc2)cc1F.
What is the InChIKey of 4-[1-chloro-2-(4-nitrophenyl)ethyl]-2-fluoro-1-methoxybenzene?
The InChIKey is AEOPJQLXHMOFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO3/c1-21-15-7-4-11(9-14(15)17)13(16)8-10-2-5-12(6-3-10)18(19)20/h2-7,9,13H,8H2,1H3.
What are the key properties of 4-[1-chloro-2-(4-nitrophenyl)ethyl]-2-fluoro-1-methoxybenzene?
4-[1-chloro-2-(4-nitrophenyl)ethyl]-2-fluoro-1-methoxybenzene has a molecular weight of 309.72 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-chloro-2-(4-nitrophenyl)ethyl]-2-fluoro-1-methoxybenzene is sourced from PubChem (CID 63017008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).