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

C40H39BrF3N3O6 — CID 157088586

IUPAC1-(bromomethyl)-4-fluorobenzene;ethyl 1-[(4-fluorophenyl)methyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;1-[(4-fluorophenyl)methyl]pyrrole-2-carboxylic acid
SMILESCCOC(=O)c1ccc[nH]1.CCOC(=O)c1cccn1Cc1ccc(F)cc1.Fc1ccc(CBr)cc1.O=C(O)c1cccn1Cc1ccc(F)cc1
InChIInChI=1S/C14H14FNO2.C12H10FNO2.C7H6BrF.C7H9NO2/c1-2-18-14(17)13-4-3-9-16(13)10-11-5-7-12(15)8-6-11;13-10-5-3-9(4-6-10)8-14-7-1-2-11(14)12(15)16;8-5-6-1-3-7(9)4-2-6;1-2-10-7(9)6-4-3-5-8-6/h3-9H,2,10H2,1H3;1-7H,8H2,(H,15,16);1-4H,5H2;3-5,8H,2H2,1H3
InChIKeyAEJRDGAKNRCLSX-UHFFFAOYSA-N
MW794.66 g/mol
LogP9.14
Rot. Bonds10

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

1-(bromomethyl)-4-fluorobenzene;ethyl 1-[(4-fluorophenyl)methyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;1-[(4-fluorophenyl)methyl]pyrrole-2-carboxylic acid (PubChem CID 157088586) has the molecular formula C40H39BrF3N3O6 and a molecular weight of 794.66 g/mol. Its IUPAC name is 1-(bromomethyl)-4-fluorobenzene;ethyl 1-[(4-fluorophenyl)methyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;1-[(4-fluorophenyl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(bromomethyl)-4-fluorobenzene;ethyl 1-[(4-fluorophenyl)methyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;1-[(4-fluorophenyl)methyl]pyrrole-2-carboxylic acid
PubChem CID157088586
Molecular FormulaC40H39BrF3N3O6
Molecular Weight794.66 g/mol
Exact Mass793.20
IUPAC Name1-(bromomethyl)-4-fluorobenzene;ethyl 1-[(4-fluorophenyl)methyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;1-[(4-fluorophenyl)methyl]pyrrole-2-carboxylic acid
SMILESCCOC(=O)c1ccc[nH]1.CCOC(=O)c1cccn1Cc1ccc(F)cc1.Fc1ccc(CBr)cc1.O=C(O)c1cccn1Cc1ccc(F)cc1
InChIInChI=1S/C14H14FNO2.C12H10FNO2.C7H6BrF.C7H9NO2/c1-2-18-14(17)13-4-3-9-16(13)10-11-5-7-12(15)8-6-11;13-10-5-3-9(4-6-10)8-14-7-1-2-11(14)12(15)16;8-5-6-1-3-7(9)4-2-6;1-2-10-7(9)6-4-3-5-8-6/h3-9H,2,10H2,1H3;1-7H,8H2,(H,15,16);1-4H,5H2;3-5,8H,2H2,1H3
InChIKeyAEJRDGAKNRCLSX-UHFFFAOYSA-N
XLogP9.14
TPSA115.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.66
LogP ≤ 59.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dicesium;acetic acid;azane;2-bromo-1-[4-(trifluoromethyl)phenyl]ethanone;hydride;methyl 1-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrrole-2-carboxylate;methyl 1H-pyrrole-2-carboxylate;oxido formate;3-[4-(trifluoromethyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 158978740
1,4-Dimethylpyrrole-2-carboxylic acid;phenacyl 4-(bromomethyl)benzoate;(4-phenacyloxycarbonylphenyl)methyl 1,4-dimethylpyrrole-2-carboxylate
CID 54193596
benzyl 1-[[3,4-diethyl-5-[[4-(3-hydroxypropyl)-3-methyl-2-phenylmethoxycarbonylpyrrol-1-yl]methyl]-1H-pyrrol-2-yl]methyl]-4-(3-hydroxypropyl)-3-methylpyrrole-2-carboxylate
CID 57182919
4-benzyl-1H-pyrrole-2-carboxylic acid;methyl 4-benzyl-1H-pyrrole-2-carboxylate;methyl 4-(2-phenylacetyl)-1H-pyrrole-2-carboxylate
CID 157615827
ethyl 4-[2-(4-fluorophenyl)acetyl]-1H-pyrrole-2-carboxylate;ethyl 4-[(4-fluorophenyl)methyl]-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;fluoromethane;4-[(4-fluorophenyl)methyl]-1H-pyrrole-2-carboxylic acid;molecular fluorine;fluoride
CID 157675971
methyl 1-benzylpyrrole-2-carboxylate;methyl 1H-pyrrole-2-carboxylate
CID 157972660
4-(Bromomethyl)benzoic acid;4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]benzoic acid;1,4-dimethylpyrrole-2-carboxylic acid;formaldehyde;(4-oxaldehydoylphenyl)methyl 1,4-dimethylpyrrole-2-carboxylate;2-oxopropyl 4-(bromomethyl)benzoate
CID 158121187
N-benzylaniline;5-[benzyl(phenyl)carbamoyl]-1-(cyclopropylmethyl)pyrrole-2-carboxylic acid;bromomethylcyclopropane;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 5-[benzyl(phenyl)carbamoyl]-1H-pyrrole-2-carboxylate;methane
CID 158201939
2-[4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]phenyl]acetic acid;4-[(4-methyl-1H-pyrrole-2-carbonyl)oxymethyl]benzoic acid
CID 158239113
5-benzyl-1H-pyrrole-2-carboxylic acid;ethyl 5-benzyl-1H-pyrrole-2-carboxylate;ethyl 5-(2-phenylacetyl)-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate
CID 159116078
1-Benzylpyrrole-2-carboxylic acid;ethyl 1-benzylpyrrole-2-carboxylate
CID 159121354
4-benzyl-1H-pyrrole-2-carboxylic acid;methyl 4-benzoyl-1H-pyrrole-2-carboxylate;methyl 4-benzyl-1H-pyrrole-2-carboxylate
CID 159155630

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-fluorobenzene;ethyl 1-[(4-fluorophenyl)methyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;1-[(4-fluorophenyl)methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-(bromomethyl)-4-fluorobenzene;ethyl 1-[(4-fluorophenyl)methyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;1-[(4-fluorophenyl)methyl]pyrrole-2-carboxylic acid (CID 157088586) is 1-(bromomethyl)-4-fluorobenzene;ethyl 1-[(4-fluorophenyl)methyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;1-[(4-fluorophenyl)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(bromomethyl)-4-fluorobenzene;ethyl 1-[(4-fluorophenyl)methyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;1-[(4-fluorophenyl)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-(bromomethyl)-4-fluorobenzene;ethyl 1-[(4-fluorophenyl)methyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;1-[(4-fluorophenyl)methyl]pyrrole-2-carboxylic acid is CCOC(=O)c1ccc[nH]1.CCOC(=O)c1cccn1Cc1ccc(F)cc1.Fc1ccc(CBr)cc1.O=C(O)c1cccn1Cc1ccc(F)cc1.
What is the InChIKey of 1-(bromomethyl)-4-fluorobenzene;ethyl 1-[(4-fluorophenyl)methyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;1-[(4-fluorophenyl)methyl]pyrrole-2-carboxylic acid?
The InChIKey is AEJRDGAKNRCLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2.C12H10FNO2.C7H6BrF.C7H9NO2/c1-2-18-14(17)13-4-3-9-16(13)10-11-5-7-12(15)8-6-11;13-10-5-3-9(4-6-10)8-14-7-1-2-11(14)12(15)16;8-5-6-1-3-7(9)4-2-6;1-2-10-7(9)6-4-3-5-8-6/h3-9H,2,10H2,1H3;1-7H,8H2,(H,15,16);1-4H,5H2;3-5,8H,2H2,1H3.
What are the key properties of 1-(bromomethyl)-4-fluorobenzene;ethyl 1-[(4-fluorophenyl)methyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;1-[(4-fluorophenyl)methyl]pyrrole-2-carboxylic acid?
1-(bromomethyl)-4-fluorobenzene;ethyl 1-[(4-fluorophenyl)methyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;1-[(4-fluorophenyl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 794.66 g/mol, XLogP of 9.14, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-fluorobenzene;ethyl 1-[(4-fluorophenyl)methyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;1-[(4-fluorophenyl)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 157088586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).