1-chloro-5-fluoro-4-nitro-2-propan-2-yloxybenzene

C9H9ClFNO3 — CID 13108986

IUPAC1-chloro-5-fluoro-4-nitro-2-propan-2-yloxybenzene
SMILESCC(C)Oc1cc([N+](=O)[O-])c(F)cc1Cl
InChIInChI=1S/C9H9ClFNO3/c1-5(2)15-9-4-8(12(13)14)7(11)3-6(9)10/h3-5H,1-2H3
InChIKeyFVKDCBZDMIKBFQ-UHFFFAOYSA-N
MW233.63 g/mol
LogP3.17
Rot. Bonds3

About 1-chloro-5-fluoro-4-nitro-2-propan-2-yloxybenzene

1-chloro-5-fluoro-4-nitro-2-propan-2-yloxybenzene (PubChem CID 13108986) has the molecular formula C9H9ClFNO3 and a molecular weight of 233.63 g/mol. Its IUPAC name is 1-chloro-5-fluoro-4-nitro-2-propan-2-yloxybenzene.

Molecular Properties

Compound Name1-chloro-5-fluoro-4-nitro-2-propan-2-yloxybenzene
PubChem CID13108986
Molecular FormulaC9H9ClFNO3
Molecular Weight233.63 g/mol
Exact Mass233.03
IUPAC Name1-chloro-5-fluoro-4-nitro-2-propan-2-yloxybenzene
SMILESCC(C)Oc1cc([N+](=O)[O-])c(F)cc1Cl
InChIInChI=1S/C9H9ClFNO3/c1-5(2)15-9-4-8(12(13)14)7(11)3-6(9)10/h3-5H,1-2H3
InChIKeyFVKDCBZDMIKBFQ-UHFFFAOYSA-N
XLogP3.17
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.63
LogP ≤ 53.17
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-5-fluoro-4-nitro-2-propan-2-yloxybenzene?
The IUPAC name of 1-chloro-5-fluoro-4-nitro-2-propan-2-yloxybenzene (CID 13108986) is 1-chloro-5-fluoro-4-nitro-2-propan-2-yloxybenzene.
What is the SMILES notation for 1-chloro-5-fluoro-4-nitro-2-propan-2-yloxybenzene?
The canonical SMILES for 1-chloro-5-fluoro-4-nitro-2-propan-2-yloxybenzene is CC(C)Oc1cc([N+](=O)[O-])c(F)cc1Cl.
What is the InChIKey of 1-chloro-5-fluoro-4-nitro-2-propan-2-yloxybenzene?
The InChIKey is FVKDCBZDMIKBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFNO3/c1-5(2)15-9-4-8(12(13)14)7(11)3-6(9)10/h3-5H,1-2H3.
What are the key properties of 1-chloro-5-fluoro-4-nitro-2-propan-2-yloxybenzene?
1-chloro-5-fluoro-4-nitro-2-propan-2-yloxybenzene has a molecular weight of 233.63 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-fluoro-4-nitro-2-propan-2-yloxybenzene is sourced from PubChem (CID 13108986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).