1-chloro-2-[1-chloro-2-(4-nitrophenyl)ethyl]-3-fluorobenzene

C14H10Cl2FNO2 — CID 63518677

IUPAC1-chloro-2-[1-chloro-2-(4-nitrophenyl)ethyl]-3-fluorobenzene
SMILESO=[N+]([O-])c1ccc(CC(Cl)c2c(F)cccc2Cl)cc1
InChIInChI=1S/C14H10Cl2FNO2/c15-11-2-1-3-13(17)14(11)12(16)8-9-4-6-10(7-5-9)18(19)20/h1-7,12H,8H2
InChIKeyGZWKYCMFFJCTFJ-UHFFFAOYSA-N
MW314.14 g/mol
LogP4.91
Rot. Bonds4

About 1-chloro-2-[1-chloro-2-(4-nitrophenyl)ethyl]-3-fluorobenzene

1-chloro-2-[1-chloro-2-(4-nitrophenyl)ethyl]-3-fluorobenzene (PubChem CID 63518677) has the molecular formula C14H10Cl2FNO2 and a molecular weight of 314.14 g/mol. Its IUPAC name is 1-chloro-2-[1-chloro-2-(4-nitrophenyl)ethyl]-3-fluorobenzene.

Molecular Properties

Compound Name1-chloro-2-[1-chloro-2-(4-nitrophenyl)ethyl]-3-fluorobenzene
PubChem CID63518677
Molecular FormulaC14H10Cl2FNO2
Molecular Weight314.14 g/mol
Exact Mass313.01
IUPAC Name1-chloro-2-[1-chloro-2-(4-nitrophenyl)ethyl]-3-fluorobenzene
SMILESO=[N+]([O-])c1ccc(CC(Cl)c2c(F)cccc2Cl)cc1
InChIInChI=1S/C14H10Cl2FNO2/c15-11-2-1-3-13(17)14(11)12(16)8-9-4-6-10(7-5-9)18(19)20/h1-7,12H,8H2
InChIKeyGZWKYCMFFJCTFJ-UHFFFAOYSA-N
XLogP4.91
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 54.91
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

2-(2-chloro-6-fluorophenyl)-3-(4-nitrophenyl)propanoic acid
CID 82139950
1-chloro-2-[1-chloro-2-(4-methoxyphenyl)ethyl]-3-fluorobenzene
CID 63520420
1-[1-bromo-2-(4-nitrophenyl)ethyl]-2-chloro-3-fluorobenzene
CID 81461161
2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,4-difluorobenzene
CID 63016833
2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,3,5-trimethylbenzene
CID 63542458
1-[2-chloro-2-(4-propan-2-ylphenyl)ethyl]-4-nitrobenzene
CID 63518674
1-[1-chloro-2-(4-nitrophenyl)ethyl]-3-iodobenzene
CID 55224253
1-[(2R)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(4-nitrophenyl)thiourea
CID 8656820
1-chloro-2-(4-nitrophenyl)ethanamine
CID 70573232
1-(2-fluorophenyl)-2-(4-nitrophenyl)ethanamine
CID 61079237
2-chloro-5-[1-chloro-2-(4-nitrophenyl)ethyl]thiophene
CID 55149737
3-(2-chloro-6-fluorophenyl)-2-(4-nitrophenyl)propanenitrile
CID 82139808

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[1-chloro-2-(4-nitrophenyl)ethyl]-3-fluorobenzene?
The IUPAC name of 1-chloro-2-[1-chloro-2-(4-nitrophenyl)ethyl]-3-fluorobenzene (CID 63518677) is 1-chloro-2-[1-chloro-2-(4-nitrophenyl)ethyl]-3-fluorobenzene.
What is the SMILES notation for 1-chloro-2-[1-chloro-2-(4-nitrophenyl)ethyl]-3-fluorobenzene?
The canonical SMILES for 1-chloro-2-[1-chloro-2-(4-nitrophenyl)ethyl]-3-fluorobenzene is O=[N+]([O-])c1ccc(CC(Cl)c2c(F)cccc2Cl)cc1.
What is the InChIKey of 1-chloro-2-[1-chloro-2-(4-nitrophenyl)ethyl]-3-fluorobenzene?
The InChIKey is GZWKYCMFFJCTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2FNO2/c15-11-2-1-3-13(17)14(11)12(16)8-9-4-6-10(7-5-9)18(19)20/h1-7,12H,8H2.
What are the key properties of 1-chloro-2-[1-chloro-2-(4-nitrophenyl)ethyl]-3-fluorobenzene?
1-chloro-2-[1-chloro-2-(4-nitrophenyl)ethyl]-3-fluorobenzene has a molecular weight of 314.14 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[1-chloro-2-(4-nitrophenyl)ethyl]-3-fluorobenzene is sourced from PubChem (CID 63518677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).