butane;4,6-dibromo-3-fluoro-2-methylbenzoyl chloride

C12H14Br2ClFO — CID 18974486

IUPACbutane;4,6-dibromo-3-fluoro-2-methylbenzoyl chloride
SMILESCCCC.Cc1c(F)c(Br)cc(Br)c1C(=O)Cl
InChIInChI=1S/C8H4Br2ClFO.C4H10/c1-3-6(8(11)13)4(9)2-5(10)7(3)12;1-3-4-2/h2H,1H3;3-4H2,1-2H3
InChIKeyGCQNKMRCLKMFRY-UHFFFAOYSA-N
MW388.50 g/mol
LogP5.84
Rot. Bonds2

About butane;4,6-dibromo-3-fluoro-2-methylbenzoyl chloride

butane;4,6-dibromo-3-fluoro-2-methylbenzoyl chloride (PubChem CID 18974486) has the molecular formula C12H14Br2ClFO and a molecular weight of 388.50 g/mol. Its IUPAC name is butane;4,6-dibromo-3-fluoro-2-methylbenzoyl chloride.

Molecular Properties

Compound Namebutane;4,6-dibromo-3-fluoro-2-methylbenzoyl chloride
PubChem CID18974486
Molecular FormulaC12H14Br2ClFO
Molecular Weight388.50 g/mol
Exact Mass385.91
IUPAC Namebutane;4,6-dibromo-3-fluoro-2-methylbenzoyl chloride
SMILESCCCC.Cc1c(F)c(Br)cc(Br)c1C(=O)Cl
InChIInChI=1S/C8H4Br2ClFO.C4H10/c1-3-6(8(11)13)4(9)2-5(10)7(3)12;1-3-4-2/h2H,1H3;3-4H2,1-2H3
InChIKeyGCQNKMRCLKMFRY-UHFFFAOYSA-N
XLogP5.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.50
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,4,6-tribromobenzene-1,3-dicarbonyl chloride
CID 101290944
methyl 4-bromo-3,6-difluoro-2-methylbenzoate
CID 166077596
1-(3,5-dibromo-2,6-difluorophenyl)ethanone
CID 131033339
5-bromo-2,4-difluoro-3-methylbenzoic acid
CID 59875256
2-amino-4,6-dibromo-3-fluorobenzoic acid
CID 169315421
2-bromo-4-methoxy-6-methylbenzoyl chloride
CID 171004487
3-bromo-2,6-difluorobenzoyl chloride
CID 51000132
6-bromo-3-chloro-2-fluorobenzoyl chloride
CID 83409619
3-bromo-2-fluoro-5-propylbenzamide
CID 58540669
5-bromo-2-chloro-6-fluoro-3-methylbenzoic acid
CID 118456895
3-bromo-4-fluoro-5-hydroxybenzoyl chloride
CID 130775106
2,6-dichloro-5-fluoro-4-methylpyridine-3-carbonyl chloride
CID 54448923

Frequently Asked Questions

What is the IUPAC name of butane;4,6-dibromo-3-fluoro-2-methylbenzoyl chloride?
The IUPAC name of butane;4,6-dibromo-3-fluoro-2-methylbenzoyl chloride (CID 18974486) is butane;4,6-dibromo-3-fluoro-2-methylbenzoyl chloride.
What is the SMILES notation for butane;4,6-dibromo-3-fluoro-2-methylbenzoyl chloride?
The canonical SMILES for butane;4,6-dibromo-3-fluoro-2-methylbenzoyl chloride is CCCC.Cc1c(F)c(Br)cc(Br)c1C(=O)Cl.
What is the InChIKey of butane;4,6-dibromo-3-fluoro-2-methylbenzoyl chloride?
The InChIKey is GCQNKMRCLKMFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Br2ClFO.C4H10/c1-3-6(8(11)13)4(9)2-5(10)7(3)12;1-3-4-2/h2H,1H3;3-4H2,1-2H3.
What are the key properties of butane;4,6-dibromo-3-fluoro-2-methylbenzoyl chloride?
butane;4,6-dibromo-3-fluoro-2-methylbenzoyl chloride has a molecular weight of 388.50 g/mol, XLogP of 5.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butane;4,6-dibromo-3-fluoro-2-methylbenzoyl chloride is sourced from PubChem (CID 18974486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).