N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-2-iodo-N-methylbenzamide

C13H10BrFINOS — CID 47222468

IUPACN-[(4-bromothiophen-2-yl)methyl]-4-fluoro-2-iodo-N-methylbenzamide
SMILESCN(Cc1cc(Br)cs1)C(=O)c1ccc(F)cc1I
InChIInChI=1S/C13H10BrFINOS/c1-17(6-10-4-8(14)7-19-10)13(18)11-3-2-9(15)5-12(11)16/h2-5,7H,6H2,1H3
InChIKeyMJXBOSDOJCJZFI-UHFFFAOYSA-N
MW454.10 g/mol
LogP4.53
Rot. Bonds3

About N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-2-iodo-N-methylbenzamide

N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-2-iodo-N-methylbenzamide (PubChem CID 47222468) has the molecular formula C13H10BrFINOS and a molecular weight of 454.10 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-2-iodo-N-methylbenzamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-4-fluoro-2-iodo-N-methylbenzamide
PubChem CID47222468
Molecular FormulaC13H10BrFINOS
Molecular Weight454.10 g/mol
Exact Mass452.87
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-4-fluoro-2-iodo-N-methylbenzamide
SMILESCN(Cc1cc(Br)cs1)C(=O)c1ccc(F)cc1I
InChIInChI=1S/C13H10BrFINOS/c1-17(6-10-4-8(14)7-19-10)13(18)11-3-2-9(15)5-12(11)16/h2-5,7H,6H2,1H3
InChIKeyMJXBOSDOJCJZFI-UHFFFAOYSA-N
XLogP4.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.10
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N-methylpyridine-4-carboxamide
CID 64950094
N-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide
CID 103220863
N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N,5-dimethylbenzamide
CID 112695551
4-bromo-N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N-methylbenzamide
CID 47421884
N-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-4-methoxy-N-methylbenzamide
CID 60784042
4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]benzoic acid
CID 60971340
5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-(dimethylamino)-N-methylbenzamide
CID 61109086
2-amino-N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethylbenzamide
CID 61109461
N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-3-sulfanylbenzamide
CID 107026057
(E)-N-[(4-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-methylprop-2-enamide
CID 55742689
2-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylpropanamide
CID 114328199
N-(3-amino-2,2-dimethylpropyl)-4-fluoro-2-iodo-N-methylbenzamide
CID 113265912

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-2-iodo-N-methylbenzamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-2-iodo-N-methylbenzamide (CID 47222468) is N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-2-iodo-N-methylbenzamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-2-iodo-N-methylbenzamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-2-iodo-N-methylbenzamide is CN(Cc1cc(Br)cs1)C(=O)c1ccc(F)cc1I.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-2-iodo-N-methylbenzamide?
The InChIKey is MJXBOSDOJCJZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFINOS/c1-17(6-10-4-8(14)7-19-10)13(18)11-3-2-9(15)5-12(11)16/h2-5,7H,6H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-2-iodo-N-methylbenzamide?
N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-2-iodo-N-methylbenzamide has a molecular weight of 454.10 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-2-iodo-N-methylbenzamide is sourced from PubChem (CID 47222468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).