(1S)-1-[4-(4-chloro-2-nitrophenoxy)-3-fluorophenyl]ethanol

C₁₄H₁₁ClFNO₄ — CID 78938627

About (1S)-1-[4-(4-chloro-2-nitrophenoxy)-3-fluorophenyl]ethanol

(1S)-1-[4-(4-chloro-2-nitrophenoxy)-3-fluorophenyl]ethanol (PubChem CID 78938627) has the molecular formula C₁₄H₁₁ClFNO₄ and a molecular weight of 311.70 g/mol. Its IUPAC name is (1S)-1-[4-(4-chloro-2-nitrophenoxy)-3-fluorophenyl]ethanol.

Molecular Properties

• Compound Name: (1S)-1-[4-(4-chloro-2-nitrophenoxy)-3-fluorophenyl]ethanol
• PubChem CID: 78938627
• Molecular Formula: C₁₄H₁₁ClFNO₄
• Molecular Weight: 311.70 g/mol
• Exact Mass: 311.04
• IUPAC Name: (1S)-1-[4-(4-chloro-2-nitrophenoxy)-3-fluorophenyl]ethanol
• SMILES: C[C@H](O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])c(F)c1
• InChI: InChI=1S/C14H11ClFNO4/c1-8(18)9-2-4-13(11(16)6-9)21-14-5-3-10(15)7-12(14)17(19)20/h2-8,18H,1H3/t8-/m0/s1
• InChIKey: ZKWJVVQWKBNNRY-QMMMGPOBSA-N
• XLogP: 4.23
• TPSA: 72.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	311.70
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(4-chloro-2-nitrophenoxy)-3-fluorophenyl]ethanol?

The IUPAC name of (1S)-1-[4-(4-chloro-2-nitrophenoxy)-3-fluorophenyl]ethanol (CID 78938627) is (1S)-1-[4-(4-chloro-2-nitrophenoxy)-3-fluorophenyl]ethanol.

What is the SMILES notation for (1S)-1-[4-(4-chloro-2-nitrophenoxy)-3-fluorophenyl]ethanol?

The canonical SMILES for (1S)-1-[4-(4-chloro-2-nitrophenoxy)-3-fluorophenyl]ethanol is C[C@H](O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])c(F)c1.

What is the InChIKey of (1S)-1-[4-(4-chloro-2-nitrophenoxy)-3-fluorophenyl]ethanol?

The InChIKey is ZKWJVVQWKBNNRY-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H11ClFNO4/c1-8(18)9-2-4-13(11(16)6-9)21-14-5-3-10(15)7-12(14)17(19)20/h2-8,18H,1H3/t8-/m0/s1.

What are the key properties of (1S)-1-[4-(4-chloro-2-nitrophenoxy)-3-fluorophenyl]ethanol?

(1S)-1-[4-(4-chloro-2-nitrophenoxy)-3-fluorophenyl]ethanol has a molecular weight of 311.70 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[4-(4-chloro-2-nitrophenoxy)-3-fluorophenyl]ethanol is sourced from PubChem (CID 78938627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 78938627 — identifiers, structure, computed properties (public domain)

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