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

C17H15ClFNO3 — CID 118456140

IUPAC1-chloro-2-fluoro-4-[1-(4-nitrophenoxy)cyclopentyl]benzene
SMILESO=[N+]([O-])c1ccc(OC2(c3ccc(Cl)c(F)c3)CCCC2)cc1
InChIInChI=1S/C17H15ClFNO3/c18-15-8-3-12(11-16(15)19)17(9-1-2-10-17)23-14-6-4-13(5-7-14)20(21)22/h3-8,11H,1-2,9-10H2
InChIKeyZECOVCYNTODVMQ-UHFFFAOYSA-N
MW335.76 g/mol
LogP5.24
Rot. Bonds4

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

1-chloro-2-fluoro-4-[1-(4-nitrophenoxy)cyclopentyl]benzene (PubChem CID 118456140) has the molecular formula C17H15ClFNO3 and a molecular weight of 335.76 g/mol. Its IUPAC name is 1-chloro-2-fluoro-4-[1-(4-nitrophenoxy)cyclopentyl]benzene.

Molecular Properties

Compound Name1-chloro-2-fluoro-4-[1-(4-nitrophenoxy)cyclopentyl]benzene
PubChem CID118456140
Molecular FormulaC17H15ClFNO3
Molecular Weight335.76 g/mol
Exact Mass335.07
IUPAC Name1-chloro-2-fluoro-4-[1-(4-nitrophenoxy)cyclopentyl]benzene
SMILESO=[N+]([O-])c1ccc(OC2(c3ccc(Cl)c(F)c3)CCCC2)cc1
InChIInChI=1S/C17H15ClFNO3/c18-15-8-3-12(11-16(15)19)17(9-1-2-10-17)23-14-6-4-13(5-7-14)20(21)22/h3-8,11H,1-2,9-10H2
InChIKeyZECOVCYNTODVMQ-UHFFFAOYSA-N
XLogP5.24
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.76
LogP ≤ 55.24
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)cyclopentyl]benzene?
The IUPAC name of 1-chloro-2-fluoro-4-[1-(4-nitrophenoxy)cyclopentyl]benzene (CID 118456140) is 1-chloro-2-fluoro-4-[1-(4-nitrophenoxy)cyclopentyl]benzene.
What is the SMILES notation for 1-chloro-2-fluoro-4-[1-(4-nitrophenoxy)cyclopentyl]benzene?
The canonical SMILES for 1-chloro-2-fluoro-4-[1-(4-nitrophenoxy)cyclopentyl]benzene is O=[N+]([O-])c1ccc(OC2(c3ccc(Cl)c(F)c3)CCCC2)cc1.
What is the InChIKey of 1-chloro-2-fluoro-4-[1-(4-nitrophenoxy)cyclopentyl]benzene?
The InChIKey is ZECOVCYNTODVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO3/c18-15-8-3-12(11-16(15)19)17(9-1-2-10-17)23-14-6-4-13(5-7-14)20(21)22/h3-8,11H,1-2,9-10H2.
What are the key properties of 1-chloro-2-fluoro-4-[1-(4-nitrophenoxy)cyclopentyl]benzene?
1-chloro-2-fluoro-4-[1-(4-nitrophenoxy)cyclopentyl]benzene has a molecular weight of 335.76 g/mol, XLogP of 5.24, 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)cyclopentyl]benzene is sourced from PubChem (CID 118456140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).