2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,4-difluorobenzene

C14H10ClF2NO2 — CID 63016833

IUPAC2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,4-difluorobenzene
SMILESO=[N+]([O-])c1ccc(CC(Cl)c2cc(F)ccc2F)cc1
InChIInChI=1S/C14H10ClF2NO2/c15-13(12-8-10(16)3-6-14(12)17)7-9-1-4-11(5-2-9)18(19)20/h1-6,8,13H,7H2
InChIKeyOVJOBKDEVYSSHW-UHFFFAOYSA-N
MW297.69 g/mol
LogP4.40
Rot. Bonds4

About 2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,4-difluorobenzene

2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,4-difluorobenzene (PubChem CID 63016833) has the molecular formula C14H10ClF2NO2 and a molecular weight of 297.69 g/mol. Its IUPAC name is 2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,4-difluorobenzene.

Molecular Properties

Compound Name2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,4-difluorobenzene
PubChem CID63016833
Molecular FormulaC14H10ClF2NO2
Molecular Weight297.69 g/mol
Exact Mass297.04
IUPAC Name2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,4-difluorobenzene
SMILESO=[N+]([O-])c1ccc(CC(Cl)c2cc(F)ccc2F)cc1
InChIInChI=1S/C14H10ClF2NO2/c15-13(12-8-10(16)3-6-14(12)17)7-9-1-4-11(5-2-9)18(19)20/h1-6,8,13H,7H2
InChIKeyOVJOBKDEVYSSHW-UHFFFAOYSA-N
XLogP4.40
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.69
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2,5-difluorophenyl)-N-methyl-2-(4-nitrophenyl)ethanamine
CID 61063783
1-chloro-2-[1-chloro-2-(4-nitrophenyl)ethyl]-3-fluorobenzene
CID 63518677
2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-fluoro-4-methylbenzene
CID 63543288
3-[1-chloro-2-(4-nitrophenyl)ethyl]-2-ethylfuran
CID 114103875
4-[1-chloro-2-(4-nitrophenyl)ethyl]-2-fluoro-1-methoxybenzene
CID 63017008
3-[1-chloro-2-(4-nitrophenyl)ethyl]-2-methylfuran
CID 63016083
2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-1,4-difluorobenzene
CID 61084129
1-chloro-2-(4-nitrophenyl)ethanamine
CID 70573232
2,5-difluoro-N-[(4-nitrophenyl)methyl]aniline
CID 28574524
2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,3,5-trimethylbenzene
CID 63542458
1-(2-fluorophenyl)-2-(4-nitrophenyl)ethanamine
CID 61079237
4-chloro-1-[1-chloro-2-(4-fluorophenyl)ethyl]-2-fluorobenzene
CID 63544548

Frequently Asked Questions

What is the IUPAC name of 2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,4-difluorobenzene?
The IUPAC name of 2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,4-difluorobenzene (CID 63016833) is 2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,4-difluorobenzene.
What is the SMILES notation for 2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,4-difluorobenzene?
The canonical SMILES for 2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,4-difluorobenzene is O=[N+]([O-])c1ccc(CC(Cl)c2cc(F)ccc2F)cc1.
What is the InChIKey of 2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,4-difluorobenzene?
The InChIKey is OVJOBKDEVYSSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF2NO2/c15-13(12-8-10(16)3-6-14(12)17)7-9-1-4-11(5-2-9)18(19)20/h1-6,8,13H,7H2.
What are the key properties of 2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,4-difluorobenzene?
2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,4-difluorobenzene has a molecular weight of 297.69 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,4-difluorobenzene is sourced from PubChem (CID 63016833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).