1-chloro-2-fluoro-4-[1-(2-fluoro-4-nitrophenoxy)cyclohexyl]benzene

C18H16ClF2NO3 — CID 118456264

IUPAC1-chloro-2-fluoro-4-[1-(2-fluoro-4-nitrophenoxy)cyclohexyl]benzene
SMILESO=[N+]([O-])c1ccc(OC2(c3ccc(Cl)c(F)c3)CCCCC2)c(F)c1
InChIInChI=1S/C18H16ClF2NO3/c19-14-6-4-12(10-15(14)20)18(8-2-1-3-9-18)25-17-7-5-13(22(23)24)11-16(17)21/h4-7,10-11H,1-3,8-9H2
InChIKeyZTJSZWMNCREKFW-UHFFFAOYSA-N
MW367.78 g/mol
LogP5.76
Rot. Bonds4

About 1-chloro-2-fluoro-4-[1-(2-fluoro-4-nitrophenoxy)cyclohexyl]benzene

1-chloro-2-fluoro-4-[1-(2-fluoro-4-nitrophenoxy)cyclohexyl]benzene (PubChem CID 118456264) has the molecular formula C18H16ClF2NO3 and a molecular weight of 367.78 g/mol. Its IUPAC name is 1-chloro-2-fluoro-4-[1-(2-fluoro-4-nitrophenoxy)cyclohexyl]benzene.

Molecular Properties

Compound Name1-chloro-2-fluoro-4-[1-(2-fluoro-4-nitrophenoxy)cyclohexyl]benzene
PubChem CID118456264
Molecular FormulaC18H16ClF2NO3
Molecular Weight367.78 g/mol
Exact Mass367.08
IUPAC Name1-chloro-2-fluoro-4-[1-(2-fluoro-4-nitrophenoxy)cyclohexyl]benzene
SMILESO=[N+]([O-])c1ccc(OC2(c3ccc(Cl)c(F)c3)CCCCC2)c(F)c1
InChIInChI=1S/C18H16ClF2NO3/c19-14-6-4-12(10-15(14)20)18(8-2-1-3-9-18)25-17-7-5-13(22(23)24)11-16(17)21/h4-7,10-11H,1-3,8-9H2
InChIKeyZTJSZWMNCREKFW-UHFFFAOYSA-N
XLogP5.76
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.78
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluoro-4-[1-(2-fluoro-4-nitrophenoxy)cyclohexyl]benzene?
The IUPAC name of 1-chloro-2-fluoro-4-[1-(2-fluoro-4-nitrophenoxy)cyclohexyl]benzene (CID 118456264) is 1-chloro-2-fluoro-4-[1-(2-fluoro-4-nitrophenoxy)cyclohexyl]benzene.
What is the SMILES notation for 1-chloro-2-fluoro-4-[1-(2-fluoro-4-nitrophenoxy)cyclohexyl]benzene?
The canonical SMILES for 1-chloro-2-fluoro-4-[1-(2-fluoro-4-nitrophenoxy)cyclohexyl]benzene is O=[N+]([O-])c1ccc(OC2(c3ccc(Cl)c(F)c3)CCCCC2)c(F)c1.
What is the InChIKey of 1-chloro-2-fluoro-4-[1-(2-fluoro-4-nitrophenoxy)cyclohexyl]benzene?
The InChIKey is ZTJSZWMNCREKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2NO3/c19-14-6-4-12(10-15(14)20)18(8-2-1-3-9-18)25-17-7-5-13(22(23)24)11-16(17)21/h4-7,10-11H,1-3,8-9H2.
What are the key properties of 1-chloro-2-fluoro-4-[1-(2-fluoro-4-nitrophenoxy)cyclohexyl]benzene?
1-chloro-2-fluoro-4-[1-(2-fluoro-4-nitrophenoxy)cyclohexyl]benzene has a molecular weight of 367.78 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluoro-4-[1-(2-fluoro-4-nitrophenoxy)cyclohexyl]benzene is sourced from PubChem (CID 118456264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).