1-chloro-2-fluoro-4-[3-(4-nitrophenoxy)pentan-3-yl]benzene

C17H17ClFNO3 — CID 118456242

IUPAC1-chloro-2-fluoro-4-[3-(4-nitrophenoxy)pentan-3-yl]benzene
SMILESCCC(CC)(Oc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C17H17ClFNO3/c1-3-17(4-2,12-5-10-15(18)16(19)11-12)23-14-8-6-13(7-9-14)20(21)22/h5-11H,3-4H2,1-2H3
InChIKeyYNOHFPCVJNZSJH-UHFFFAOYSA-N
MW337.78 g/mol
LogP5.48
Rot. Bonds6

About 1-chloro-2-fluoro-4-[3-(4-nitrophenoxy)pentan-3-yl]benzene

1-chloro-2-fluoro-4-[3-(4-nitrophenoxy)pentan-3-yl]benzene (PubChem CID 118456242) has the molecular formula C17H17ClFNO3 and a molecular weight of 337.78 g/mol. Its IUPAC name is 1-chloro-2-fluoro-4-[3-(4-nitrophenoxy)pentan-3-yl]benzene.

Molecular Properties

Compound Name1-chloro-2-fluoro-4-[3-(4-nitrophenoxy)pentan-3-yl]benzene
PubChem CID118456242
Molecular FormulaC17H17ClFNO3
Molecular Weight337.78 g/mol
Exact Mass337.09
IUPAC Name1-chloro-2-fluoro-4-[3-(4-nitrophenoxy)pentan-3-yl]benzene
SMILESCCC(CC)(Oc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C17H17ClFNO3/c1-3-17(4-2,12-5-10-15(18)16(19)11-12)23-14-8-6-13(7-9-14)20(21)22/h5-11H,3-4H2,1-2H3
InChIKeyYNOHFPCVJNZSJH-UHFFFAOYSA-N
XLogP5.48
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.78
LogP ≤ 55.48
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-[3-(4-nitrophenoxy)pentan-3-yl]benzene?
The IUPAC name of 1-chloro-2-fluoro-4-[3-(4-nitrophenoxy)pentan-3-yl]benzene (CID 118456242) is 1-chloro-2-fluoro-4-[3-(4-nitrophenoxy)pentan-3-yl]benzene.
What is the SMILES notation for 1-chloro-2-fluoro-4-[3-(4-nitrophenoxy)pentan-3-yl]benzene?
The canonical SMILES for 1-chloro-2-fluoro-4-[3-(4-nitrophenoxy)pentan-3-yl]benzene is CCC(CC)(Oc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-chloro-2-fluoro-4-[3-(4-nitrophenoxy)pentan-3-yl]benzene?
The InChIKey is YNOHFPCVJNZSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO3/c1-3-17(4-2,12-5-10-15(18)16(19)11-12)23-14-8-6-13(7-9-14)20(21)22/h5-11H,3-4H2,1-2H3.
What are the key properties of 1-chloro-2-fluoro-4-[3-(4-nitrophenoxy)pentan-3-yl]benzene?
1-chloro-2-fluoro-4-[3-(4-nitrophenoxy)pentan-3-yl]benzene has a molecular weight of 337.78 g/mol, XLogP of 5.48, 6 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-[3-(4-nitrophenoxy)pentan-3-yl]benzene is sourced from PubChem (CID 118456242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).