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

C15H13ClFNO3 — CID 118456131

IUPAC1-chloro-2-fluoro-4-[2-(4-nitrophenoxy)propan-2-yl]benzene
SMILESCC(C)(Oc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H13ClFNO3/c1-15(2,10-3-8-13(16)14(17)9-10)21-12-6-4-11(5-7-12)18(19)20/h3-9H,1-2H3
InChIKeyGXGADBWLMVVEKR-UHFFFAOYSA-N
MW309.72 g/mol
LogP4.70
Rot. Bonds4

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

1-chloro-2-fluoro-4-[2-(4-nitrophenoxy)propan-2-yl]benzene (PubChem CID 118456131) has the molecular formula C15H13ClFNO3 and a molecular weight of 309.72 g/mol. Its IUPAC name is 1-chloro-2-fluoro-4-[2-(4-nitrophenoxy)propan-2-yl]benzene.

Molecular Properties

Compound Name1-chloro-2-fluoro-4-[2-(4-nitrophenoxy)propan-2-yl]benzene
PubChem CID118456131
Molecular FormulaC15H13ClFNO3
Molecular Weight309.72 g/mol
Exact Mass309.06
IUPAC Name1-chloro-2-fluoro-4-[2-(4-nitrophenoxy)propan-2-yl]benzene
SMILESCC(C)(Oc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H13ClFNO3/c1-15(2,10-3-8-13(16)14(17)9-10)21-12-6-4-11(5-7-12)18(19)20/h3-9H,1-2H3
InChIKeyGXGADBWLMVVEKR-UHFFFAOYSA-N
XLogP4.70
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.72
LogP ≤ 54.70
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-[2-(4-nitrophenoxy)propan-2-yl]benzene?
The IUPAC name of 1-chloro-2-fluoro-4-[2-(4-nitrophenoxy)propan-2-yl]benzene (CID 118456131) is 1-chloro-2-fluoro-4-[2-(4-nitrophenoxy)propan-2-yl]benzene.
What is the SMILES notation for 1-chloro-2-fluoro-4-[2-(4-nitrophenoxy)propan-2-yl]benzene?
The canonical SMILES for 1-chloro-2-fluoro-4-[2-(4-nitrophenoxy)propan-2-yl]benzene is CC(C)(Oc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-chloro-2-fluoro-4-[2-(4-nitrophenoxy)propan-2-yl]benzene?
The InChIKey is GXGADBWLMVVEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO3/c1-15(2,10-3-8-13(16)14(17)9-10)21-12-6-4-11(5-7-12)18(19)20/h3-9H,1-2H3.
What are the key properties of 1-chloro-2-fluoro-4-[2-(4-nitrophenoxy)propan-2-yl]benzene?
1-chloro-2-fluoro-4-[2-(4-nitrophenoxy)propan-2-yl]benzene has a molecular weight of 309.72 g/mol, XLogP of 4.70, 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-[2-(4-nitrophenoxy)propan-2-yl]benzene is sourced from PubChem (CID 118456131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).