(4-amino-2,6-dibromo-3-nitrophenyl)-(5-fluoro-2-methylphenyl)methanone

C14H9Br2FN2O3 — CID 177201953

IUPAC(4-amino-2,6-dibromo-3-nitrophenyl)-(5-fluoro-2-methylphenyl)methanone
SMILESCc1ccc(F)cc1C(=O)c1c(Br)cc(N)c([N+](=O)[O-])c1Br
InChIInChI=1S/C14H9Br2FN2O3/c1-6-2-3-7(17)4-8(6)14(20)11-9(15)5-10(18)13(12(11)16)19(21)22/h2-5H,18H2,1H3
InChIKeyQKHRKSVOVHXAPN-UHFFFAOYSA-N
MW432.04 g/mol
LogP4.38
Rot. Bonds3

About (4-amino-2,6-dibromo-3-nitrophenyl)-(5-fluoro-2-methylphenyl)methanone

(4-amino-2,6-dibromo-3-nitrophenyl)-(5-fluoro-2-methylphenyl)methanone (PubChem CID 177201953) has the molecular formula C14H9Br2FN2O3 and a molecular weight of 432.04 g/mol. Its IUPAC name is (4-amino-2,6-dibromo-3-nitrophenyl)-(5-fluoro-2-methylphenyl)methanone.

Molecular Properties

Compound Name(4-amino-2,6-dibromo-3-nitrophenyl)-(5-fluoro-2-methylphenyl)methanone
PubChem CID177201953
Molecular FormulaC14H9Br2FN2O3
Molecular Weight432.04 g/mol
Exact Mass429.90
IUPAC Name(4-amino-2,6-dibromo-3-nitrophenyl)-(5-fluoro-2-methylphenyl)methanone
SMILESCc1ccc(F)cc1C(=O)c1c(Br)cc(N)c([N+](=O)[O-])c1Br
InChIInChI=1S/C14H9Br2FN2O3/c1-6-2-3-7(17)4-8(6)14(20)11-9(15)5-10(18)13(12(11)16)19(21)22/h2-5H,18H2,1H3
InChIKeyQKHRKSVOVHXAPN-UHFFFAOYSA-N
XLogP4.38
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.04
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 (4-amino-2,6-dibromo-3-nitrophenyl)-(5-fluoro-2-methylphenyl)methanone?
The IUPAC name of (4-amino-2,6-dibromo-3-nitrophenyl)-(5-fluoro-2-methylphenyl)methanone (CID 177201953) is (4-amino-2,6-dibromo-3-nitrophenyl)-(5-fluoro-2-methylphenyl)methanone.
What is the SMILES notation for (4-amino-2,6-dibromo-3-nitrophenyl)-(5-fluoro-2-methylphenyl)methanone?
The canonical SMILES for (4-amino-2,6-dibromo-3-nitrophenyl)-(5-fluoro-2-methylphenyl)methanone is Cc1ccc(F)cc1C(=O)c1c(Br)cc(N)c([N+](=O)[O-])c1Br.
What is the InChIKey of (4-amino-2,6-dibromo-3-nitrophenyl)-(5-fluoro-2-methylphenyl)methanone?
The InChIKey is QKHRKSVOVHXAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2FN2O3/c1-6-2-3-7(17)4-8(6)14(20)11-9(15)5-10(18)13(12(11)16)19(21)22/h2-5H,18H2,1H3.
What are the key properties of (4-amino-2,6-dibromo-3-nitrophenyl)-(5-fluoro-2-methylphenyl)methanone?
(4-amino-2,6-dibromo-3-nitrophenyl)-(5-fluoro-2-methylphenyl)methanone has a molecular weight of 432.04 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2,6-dibromo-3-nitrophenyl)-(5-fluoro-2-methylphenyl)methanone is sourced from PubChem (CID 177201953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).