acetonitrile;methane;methyl 3-bromo-4-(bromomethyl)benzoate;methyl 3-bromo-4-(fluoromethyl)benzoate

C21H23Br3FNO4 — CID 159239339

IUPACacetonitrile;methane;methyl 3-bromo-4-(bromomethyl)benzoate;methyl 3-bromo-4-(fluoromethyl)benzoate
SMILESC.CC#N.COC(=O)c1ccc(CBr)c(Br)c1.COC(=O)c1ccc(CF)c(Br)c1
InChIInChI=1S/C9H8Br2O2.C9H8BrFO2.C2H3N.CH4/c1-13-9(12)6-2-3-7(5-10)8(11)4-6;1-13-9(12)6-2-3-7(5-11)8(10)4-6;1-2-3;/h2*2-4H,5H2,1H3;1H3;1H4
InChIKeyKTWMYUVYBCMAOX-UHFFFAOYSA-N
MW612.13 g/mol
LogP7.00
Rot. Bonds4

About acetonitrile;methane;methyl 3-bromo-4-(bromomethyl)benzoate;methyl 3-bromo-4-(fluoromethyl)benzoate

acetonitrile;methane;methyl 3-bromo-4-(bromomethyl)benzoate;methyl 3-bromo-4-(fluoromethyl)benzoate (PubChem CID 159239339) has the molecular formula C21H23Br3FNO4 and a molecular weight of 612.13 g/mol. Its IUPAC name is acetonitrile;methane;methyl 3-bromo-4-(bromomethyl)benzoate;methyl 3-bromo-4-(fluoromethyl)benzoate.

Molecular Properties

Compound Nameacetonitrile;methane;methyl 3-bromo-4-(bromomethyl)benzoate;methyl 3-bromo-4-(fluoromethyl)benzoate
PubChem CID159239339
Molecular FormulaC21H23Br3FNO4
Molecular Weight612.13 g/mol
Exact Mass608.92
IUPAC Nameacetonitrile;methane;methyl 3-bromo-4-(bromomethyl)benzoate;methyl 3-bromo-4-(fluoromethyl)benzoate
SMILESC.CC#N.COC(=O)c1ccc(CBr)c(Br)c1.COC(=O)c1ccc(CF)c(Br)c1
InChIInChI=1S/C9H8Br2O2.C9H8BrFO2.C2H3N.CH4/c1-13-9(12)6-2-3-7(5-10)8(11)4-6;1-13-9(12)6-2-3-7(5-11)8(10)4-6;1-2-3;/h2*2-4H,5H2,1H3;1H3;1H4
InChIKeyKTWMYUVYBCMAOX-UHFFFAOYSA-N
XLogP7.00
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.13
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
potassium;methyl 4-(acetyloxymethyl)-3-bromobenzoate;methyl 3-bromo-4-(bromomethyl)benzoate;acetate
CID 158473412
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzoate
CID 102765566
methyl 3-bromo-4-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 102765427
methyl 3-bromo-4-(1-methoxypropan-2-yloxymethyl)benzoate
CID 102765540
methyl 3-bromo-4-[[2-cyanoethyl(propan-2-yl)amino]methyl]benzoate
CID 102767366
methyl 3-bromo-4-(phenoxymethyl)benzoate
CID 957497
methyl 3-bromo-4-[(2,6-difluorophenoxy)methyl]benzoate
CID 102765577
methyl 3-bromo-4-(ethylsulfanylmethyl)benzoate
CID 102765689
methyl 3-bromo-4-(2-methylpropylsulfonylmethyl)benzoate
CID 102766352
methyl 3-bromo-4-[(4-fluoroanilino)methyl]benzoate
CID 102766440

Frequently Asked Questions

What is the IUPAC name of acetonitrile;methane;methyl 3-bromo-4-(bromomethyl)benzoate;methyl 3-bromo-4-(fluoromethyl)benzoate?
The IUPAC name of acetonitrile;methane;methyl 3-bromo-4-(bromomethyl)benzoate;methyl 3-bromo-4-(fluoromethyl)benzoate (CID 159239339) is acetonitrile;methane;methyl 3-bromo-4-(bromomethyl)benzoate;methyl 3-bromo-4-(fluoromethyl)benzoate.
What is the SMILES notation for acetonitrile;methane;methyl 3-bromo-4-(bromomethyl)benzoate;methyl 3-bromo-4-(fluoromethyl)benzoate?
The canonical SMILES for acetonitrile;methane;methyl 3-bromo-4-(bromomethyl)benzoate;methyl 3-bromo-4-(fluoromethyl)benzoate is C.CC#N.COC(=O)c1ccc(CBr)c(Br)c1.COC(=O)c1ccc(CF)c(Br)c1.
What is the InChIKey of acetonitrile;methane;methyl 3-bromo-4-(bromomethyl)benzoate;methyl 3-bromo-4-(fluoromethyl)benzoate?
The InChIKey is KTWMYUVYBCMAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2O2.C9H8BrFO2.C2H3N.CH4/c1-13-9(12)6-2-3-7(5-10)8(11)4-6;1-13-9(12)6-2-3-7(5-11)8(10)4-6;1-2-3;/h2*2-4H,5H2,1H3;1H3;1H4.
What are the key properties of acetonitrile;methane;methyl 3-bromo-4-(bromomethyl)benzoate;methyl 3-bromo-4-(fluoromethyl)benzoate?
acetonitrile;methane;methyl 3-bromo-4-(bromomethyl)benzoate;methyl 3-bromo-4-(fluoromethyl)benzoate has a molecular weight of 612.13 g/mol, XLogP of 7.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;methane;methyl 3-bromo-4-(bromomethyl)benzoate;methyl 3-bromo-4-(fluoromethyl)benzoate is sourced from PubChem (CID 159239339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).