1-(bromomethyl)-4-fluorobenzene;ethyl 1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxylate;ethyl 2-methyl-1H-pyrrole-3-carboxylate

C30H33BrF2N2O4 — CID 159738977

IUPAC1-(bromomethyl)-4-fluorobenzene;ethyl 1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxylate;ethyl 2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc[nH]c1C.CCOC(=O)c1ccn(Cc2ccc(F)cc2)c1C.Fc1ccc(CBr)cc1
InChIInChI=1S/C15H16FNO2.C8H11NO2.C7H6BrF/c1-3-19-15(18)14-8-9-17(11(14)2)10-12-4-6-13(16)7-5-12;1-3-11-8(10)7-4-5-9-6(7)2;8-5-6-1-3-7(9)4-2-6/h4-9H,3,10H2,1-2H3;4-5,9H,3H2,1-2H3;1-4H,5H2
InChIKeyNCEXGPCVDOCLKF-UHFFFAOYSA-N
MW603.50 g/mol
LogP7.38
Rot. Bonds7

About 1-(bromomethyl)-4-fluorobenzene;ethyl 1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxylate;ethyl 2-methyl-1H-pyrrole-3-carboxylate

1-(bromomethyl)-4-fluorobenzene;ethyl 1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxylate;ethyl 2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 159738977) has the molecular formula C30H33BrF2N2O4 and a molecular weight of 603.50 g/mol. Its IUPAC name is 1-(bromomethyl)-4-fluorobenzene;ethyl 1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxylate;ethyl 2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name1-(bromomethyl)-4-fluorobenzene;ethyl 1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxylate;ethyl 2-methyl-1H-pyrrole-3-carboxylate
PubChem CID159738977
Molecular FormulaC30H33BrF2N2O4
Molecular Weight603.50 g/mol
Exact Mass602.16
IUPAC Name1-(bromomethyl)-4-fluorobenzene;ethyl 1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxylate;ethyl 2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc[nH]c1C.CCOC(=O)c1ccn(Cc2ccc(F)cc2)c1C.Fc1ccc(CBr)cc1
InChIInChI=1S/C15H16FNO2.C8H11NO2.C7H6BrF/c1-3-19-15(18)14-8-9-17(11(14)2)10-12-4-6-13(16)7-5-12;1-3-11-8(10)7-4-5-9-6(7)2;8-5-6-1-3-7(9)4-2-6/h4-9H,3,10H2,1-2H3;4-5,9H,3H2,1-2H3;1-4H,5H2
InChIKeyNCEXGPCVDOCLKF-UHFFFAOYSA-N
XLogP7.38
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.50
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxylate
CID 46835601
ethane;ethyl 2-methyl-1H-pyrrole-3-carboxylate
CID 145287449
ethyl 2-bromo-5-(bromomethyl)benzoate
CID 70701035
2-ethyl-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid
CID 84618057
ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 2764580
ethyl 2,4,5-tribromo-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate
CID 58985823
ethyl 4-(bromomethyl)-2-methylbenzoate
CID 21257185
ethyl 3-amino-1-[(4-fluorophenyl)methyl]-5-methylpyrrole-2-carboxylate
CID 24754832
ethyl 1-[(4-fluorophenyl)methyl]tetrazole-5-carboxylate
CID 79318481
ethyl 4-[(4-fluorophenyl)methyl]benzoate
CID 71541120
ethane;ethyl 5-fluoro-2-methylbenzoate
CID 143556291
ethyl 5-(bromomethyl)-1-[(4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylate
CID 15445508

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-fluorobenzene;ethyl 1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxylate;ethyl 2-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of 1-(bromomethyl)-4-fluorobenzene;ethyl 1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxylate;ethyl 2-methyl-1H-pyrrole-3-carboxylate (CID 159738977) is 1-(bromomethyl)-4-fluorobenzene;ethyl 1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxylate;ethyl 2-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for 1-(bromomethyl)-4-fluorobenzene;ethyl 1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxylate;ethyl 2-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for 1-(bromomethyl)-4-fluorobenzene;ethyl 1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxylate;ethyl 2-methyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1cc[nH]c1C.CCOC(=O)c1ccn(Cc2ccc(F)cc2)c1C.Fc1ccc(CBr)cc1.
What is the InChIKey of 1-(bromomethyl)-4-fluorobenzene;ethyl 1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxylate;ethyl 2-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is NCEXGPCVDOCLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2.C8H11NO2.C7H6BrF/c1-3-19-15(18)14-8-9-17(11(14)2)10-12-4-6-13(16)7-5-12;1-3-11-8(10)7-4-5-9-6(7)2;8-5-6-1-3-7(9)4-2-6/h4-9H,3,10H2,1-2H3;4-5,9H,3H2,1-2H3;1-4H,5H2.
What are the key properties of 1-(bromomethyl)-4-fluorobenzene;ethyl 1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxylate;ethyl 2-methyl-1H-pyrrole-3-carboxylate?
1-(bromomethyl)-4-fluorobenzene;ethyl 1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxylate;ethyl 2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 603.50 g/mol, XLogP of 7.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-fluorobenzene;ethyl 1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxylate;ethyl 2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 159738977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).