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

C14H7Br2ClFNO3 — CID 170750903

IUPAC(2-chloro-5-methylphenyl)-(2,6-dibromo-4-fluoro-3-nitrophenyl)methanone
SMILESCc1ccc(Cl)c(C(=O)c2c(Br)cc(F)c([N+](=O)[O-])c2Br)c1
InChIInChI=1S/C14H7Br2ClFNO3/c1-6-2-3-9(17)7(4-6)14(20)11-8(15)5-10(18)13(12(11)16)19(21)22/h2-5H,1H3
InChIKeyBEIYOXNZCGHBFV-UHFFFAOYSA-N
MW451.47 g/mol
LogP5.45
Rot. Bonds3

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

(2-chloro-5-methylphenyl)-(2,6-dibromo-4-fluoro-3-nitrophenyl)methanone (PubChem CID 170750903) has the molecular formula C14H7Br2ClFNO3 and a molecular weight of 451.47 g/mol. Its IUPAC name is (2-chloro-5-methylphenyl)-(2,6-dibromo-4-fluoro-3-nitrophenyl)methanone.

Molecular Properties

Compound Name(2-chloro-5-methylphenyl)-(2,6-dibromo-4-fluoro-3-nitrophenyl)methanone
PubChem CID170750903
Molecular FormulaC14H7Br2ClFNO3
Molecular Weight451.47 g/mol
Exact Mass448.85
IUPAC Name(2-chloro-5-methylphenyl)-(2,6-dibromo-4-fluoro-3-nitrophenyl)methanone
SMILESCc1ccc(Cl)c(C(=O)c2c(Br)cc(F)c([N+](=O)[O-])c2Br)c1
InChIInChI=1S/C14H7Br2ClFNO3/c1-6-2-3-9(17)7(4-6)14(20)11-8(15)5-10(18)13(12(11)16)19(21)22/h2-5H,1H3
InChIKeyBEIYOXNZCGHBFV-UHFFFAOYSA-N
XLogP5.45
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.47
LogP ≤ 55.45
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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Related Compounds

(4-amino-2,6-dibromo-3-nitrophenyl)-(5-fluoro-2-methylphenyl)methanone
CID 177201953
(2-bromo-5-methylphenyl)-(2,5-dichlorophenyl)methanone
CID 81110557
(2-bromo-5-methylphenyl)-(2-chloro-4-fluoro-5-methylphenyl)methanone
CID 81110078
(7-bromo-2,3-dimethyl-5-nitroindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone;ethane
CID 170750132
1-(2-bromo-4-fluoro-3-nitrophenyl)ethanone
CID 119023442
(4-bromo-3-chlorophenyl)-(2-fluoro-5-methylphenyl)methanone
CID 114970869
(2-chloro-4,5-difluorophenyl)-(2-fluoro-5-methylphenyl)methanone
CID 107475658
methyl 3-[3,5-dibromo-4-(5-fluoro-2-methylbenzoyl)-2-nitroanilino]butanoate
CID 177201580
(2-bromo-5-methylphenyl)-(2-chloro-4,5-dimethylphenyl)methanone
CID 113319368
(5-bromo-2-chlorophenyl)-(2,5-dimethylphenyl)methanone
CID 43378824
methyl 3-fluoro-5-methyl-2-nitrobenzoate
CID 134648376
2-bromo-1,4-difluoro-3-nitrobenzene
CID 118807842

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methylphenyl)-(2,6-dibromo-4-fluoro-3-nitrophenyl)methanone?
The IUPAC name of (2-chloro-5-methylphenyl)-(2,6-dibromo-4-fluoro-3-nitrophenyl)methanone (CID 170750903) is (2-chloro-5-methylphenyl)-(2,6-dibromo-4-fluoro-3-nitrophenyl)methanone.
What is the SMILES notation for (2-chloro-5-methylphenyl)-(2,6-dibromo-4-fluoro-3-nitrophenyl)methanone?
The canonical SMILES for (2-chloro-5-methylphenyl)-(2,6-dibromo-4-fluoro-3-nitrophenyl)methanone is Cc1ccc(Cl)c(C(=O)c2c(Br)cc(F)c([N+](=O)[O-])c2Br)c1.
What is the InChIKey of (2-chloro-5-methylphenyl)-(2,6-dibromo-4-fluoro-3-nitrophenyl)methanone?
The InChIKey is BEIYOXNZCGHBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Br2ClFNO3/c1-6-2-3-9(17)7(4-6)14(20)11-8(15)5-10(18)13(12(11)16)19(21)22/h2-5H,1H3.
What are the key properties of (2-chloro-5-methylphenyl)-(2,6-dibromo-4-fluoro-3-nitrophenyl)methanone?
(2-chloro-5-methylphenyl)-(2,6-dibromo-4-fluoro-3-nitrophenyl)methanone has a molecular weight of 451.47 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methylphenyl)-(2,6-dibromo-4-fluoro-3-nitrophenyl)methanone is sourced from PubChem (CID 170750903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).