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

C18H17ClFNO3 — CID 118456005

IUPAC1-chloro-2-fluoro-4-[1-(4-nitrophenoxy)cyclohexyl]benzene
SMILESO=[N+]([O-])c1ccc(OC2(c3ccc(Cl)c(F)c3)CCCCC2)cc1
InChIInChI=1S/C18H17ClFNO3/c19-16-9-4-13(12-17(16)20)18(10-2-1-3-11-18)24-15-7-5-14(6-8-15)21(22)23/h4-9,12H,1-3,10-11H2
InChIKeyIDVWDYODFQERRG-UHFFFAOYSA-N
MW349.79 g/mol
LogP5.63
Rot. Bonds4

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

1-chloro-2-fluoro-4-[1-(4-nitrophenoxy)cyclohexyl]benzene (PubChem CID 118456005) has the molecular formula C18H17ClFNO3 and a molecular weight of 349.79 g/mol. Its IUPAC name is 1-chloro-2-fluoro-4-[1-(4-nitrophenoxy)cyclohexyl]benzene.

Molecular Properties

Compound Name1-chloro-2-fluoro-4-[1-(4-nitrophenoxy)cyclohexyl]benzene
PubChem CID118456005
Molecular FormulaC18H17ClFNO3
Molecular Weight349.79 g/mol
Exact Mass349.09
IUPAC Name1-chloro-2-fluoro-4-[1-(4-nitrophenoxy)cyclohexyl]benzene
SMILESO=[N+]([O-])c1ccc(OC2(c3ccc(Cl)c(F)c3)CCCCC2)cc1
InChIInChI=1S/C18H17ClFNO3/c19-16-9-4-13(12-17(16)20)18(10-2-1-3-11-18)24-15-7-5-14(6-8-15)21(22)23/h4-9,12H,1-3,10-11H2
InChIKeyIDVWDYODFQERRG-UHFFFAOYSA-N
XLogP5.63
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.79
LogP ≤ 55.63
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-(4-nitrophenoxy)cyclohexyl]benzene?
The IUPAC name of 1-chloro-2-fluoro-4-[1-(4-nitrophenoxy)cyclohexyl]benzene (CID 118456005) is 1-chloro-2-fluoro-4-[1-(4-nitrophenoxy)cyclohexyl]benzene.
What is the SMILES notation for 1-chloro-2-fluoro-4-[1-(4-nitrophenoxy)cyclohexyl]benzene?
The canonical SMILES for 1-chloro-2-fluoro-4-[1-(4-nitrophenoxy)cyclohexyl]benzene is O=[N+]([O-])c1ccc(OC2(c3ccc(Cl)c(F)c3)CCCCC2)cc1.
What is the InChIKey of 1-chloro-2-fluoro-4-[1-(4-nitrophenoxy)cyclohexyl]benzene?
The InChIKey is IDVWDYODFQERRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO3/c19-16-9-4-13(12-17(16)20)18(10-2-1-3-11-18)24-15-7-5-14(6-8-15)21(22)23/h4-9,12H,1-3,10-11H2.
What are the key properties of 1-chloro-2-fluoro-4-[1-(4-nitrophenoxy)cyclohexyl]benzene?
1-chloro-2-fluoro-4-[1-(4-nitrophenoxy)cyclohexyl]benzene has a molecular weight of 349.79 g/mol, XLogP of 5.63, 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-(4-nitrophenoxy)cyclohexyl]benzene is sourced from PubChem (CID 118456005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).