3-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]thiophene-2-carboxamide

C10H12BrCl2NOS — CID 107867481

IUPAC3-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]thiophene-2-carboxamide
SMILESCCC(CCl)(CCl)NC(=O)c1sccc1Br
InChIInChI=1S/C10H12BrCl2NOS/c1-2-10(5-12,6-13)14-9(15)8-7(11)3-4-16-8/h3-4H,2,5-6H2,1H3,(H,14,15)
InChIKeyRREMEOFOZNYMKV-UHFFFAOYSA-N
MW345.09 g/mol
LogP3.87
Rot. Bonds5

About 3-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]thiophene-2-carboxamide

3-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]thiophene-2-carboxamide (PubChem CID 107867481) has the molecular formula C10H12BrCl2NOS and a molecular weight of 345.09 g/mol. Its IUPAC name is 3-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]thiophene-2-carboxamide
PubChem CID107867481
Molecular FormulaC10H12BrCl2NOS
Molecular Weight345.09 g/mol
Exact Mass342.92
IUPAC Name3-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]thiophene-2-carboxamide
SMILESCCC(CCl)(CCl)NC(=O)c1sccc1Br
InChIInChI=1S/C10H12BrCl2NOS/c1-2-10(5-12,6-13)14-9(15)8-7(11)3-4-16-8/h3-4H,2,5-6H2,1H3,(H,14,15)
InChIKeyRREMEOFOZNYMKV-UHFFFAOYSA-N
XLogP3.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.09
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-ethylbutyl)-3-bromothiophene-2-carboxamide
CID 81485162
3-bromo-N-(2-cyanobutan-2-yl)thiophene-2-carboxamide
CID 55220476
methyl 3-[(3-bromothiophene-2-carbonyl)amino]-3-methylpentanoate
CID 71863499
4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzamide
CID 107867592
3-bromo-N-propylthiophene-2-carboxamide
CID 58831720
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-methoxythiophene-2-carboxamide
CID 107867966
N'-acetyl-3-bromothiophene-2-carbohydrazide
CID 47355220
3-bromo-N-hydroxythiophene-2-carboxamide;hydrochloride
CID 88521756
4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-(trifluoromethyl)benzamide
CID 107867621
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,6-dihydroxybenzamide
CID 107867672
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-ethylthiophene-2-carboxamide
CID 114008198
N-(1-chloro-2-methylbutan-2-yl)-3-methoxythiophene-2-carboxamide
CID 114303689

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]thiophene-2-carboxamide (CID 107867481) is 3-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]thiophene-2-carboxamide is CCC(CCl)(CCl)NC(=O)c1sccc1Br.
What is the InChIKey of 3-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]thiophene-2-carboxamide?
The InChIKey is RREMEOFOZNYMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrCl2NOS/c1-2-10(5-12,6-13)14-9(15)8-7(11)3-4-16-8/h3-4H,2,5-6H2,1H3,(H,14,15).
What are the key properties of 3-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]thiophene-2-carboxamide?
3-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]thiophene-2-carboxamide has a molecular weight of 345.09 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 107867481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).