N-[(2-bromocyclohexyl)methyl]-2,5-dichlorothiophene-3-carboxamide

C12H14BrCl2NOS — CID 107966136

IUPACN-[(2-bromocyclohexyl)methyl]-2,5-dichlorothiophene-3-carboxamide
SMILESO=C(NCC1CCCCC1Br)c1cc(Cl)sc1Cl
InChIInChI=1S/C12H14BrCl2NOS/c13-9-4-2-1-3-7(9)6-16-12(17)8-5-10(14)18-11(8)15/h5,7,9H,1-4,6H2,(H,16,17)
InChIKeyFKAJFLRXQCAWID-UHFFFAOYSA-N
MW371.13 g/mol
LogP4.74
Rot. Bonds3

About N-[(2-bromocyclohexyl)methyl]-2,5-dichlorothiophene-3-carboxamide

N-[(2-bromocyclohexyl)methyl]-2,5-dichlorothiophene-3-carboxamide (PubChem CID 107966136) has the molecular formula C12H14BrCl2NOS and a molecular weight of 371.13 g/mol. Its IUPAC name is N-[(2-bromocyclohexyl)methyl]-2,5-dichlorothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(2-bromocyclohexyl)methyl]-2,5-dichlorothiophene-3-carboxamide
PubChem CID107966136
Molecular FormulaC12H14BrCl2NOS
Molecular Weight371.13 g/mol
Exact Mass368.94
IUPAC NameN-[(2-bromocyclohexyl)methyl]-2,5-dichlorothiophene-3-carboxamide
SMILESO=C(NCC1CCCCC1Br)c1cc(Cl)sc1Cl
InChIInChI=1S/C12H14BrCl2NOS/c13-9-4-2-1-3-7(9)6-16-12(17)8-5-10(14)18-11(8)15/h5,7,9H,1-4,6H2,(H,16,17)
InChIKeyFKAJFLRXQCAWID-UHFFFAOYSA-N
XLogP4.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.13
LogP ≤ 54.74
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

2,5-dichloro-N-[[2-(chloromethyl)cyclopentyl]methyl]thiophene-3-carboxamide
CID 107966085
N-(2-bromocycloheptyl)-2,5-dichlorothiophene-3-carboxamide
CID 107966231
2,5-dichloro-N-(pyrrolidin-2-ylmethyl)thiophene-3-carboxamide
CID 103806352
N-[(2-bromocyclohexyl)methyl]-2-chloro-3-fluorobenzamide
CID 114312152
N-[(2-bromocyclopentyl)methyl]-5-chloro-2-methoxybenzamide
CID 113275434
2,5-dichloro-N-(piperidin-4-ylmethyl)thiophene-3-carboxamide
CID 103805410
N-[(2-bromocyclohexyl)methyl]-2,4-dimethylbenzamide
CID 113275114
N-[(2-bromocyclohexyl)methyl]-2-fluoro-4-hydroxybenzamide
CID 107677675
N-[2-(bromomethyl)cyclopentyl]-2,5-dichlorothiophene-3-carboxamide
CID 106366353
N-[(2-bromocyclopentyl)methyl]-2,5-dihydroxybenzamide
CID 107726047
2,5-dichloro-N-(piperidin-3-ylmethyl)thiophene-3-carboxamide;hydrochloride
CID 119461858
N-[(2-bromocyclopentyl)methyl]-3-chlorothiophene-2-carboxamide
CID 114313867

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromocyclohexyl)methyl]-2,5-dichlorothiophene-3-carboxamide?
The IUPAC name of N-[(2-bromocyclohexyl)methyl]-2,5-dichlorothiophene-3-carboxamide (CID 107966136) is N-[(2-bromocyclohexyl)methyl]-2,5-dichlorothiophene-3-carboxamide.
What is the SMILES notation for N-[(2-bromocyclohexyl)methyl]-2,5-dichlorothiophene-3-carboxamide?
The canonical SMILES for N-[(2-bromocyclohexyl)methyl]-2,5-dichlorothiophene-3-carboxamide is O=C(NCC1CCCCC1Br)c1cc(Cl)sc1Cl.
What is the InChIKey of N-[(2-bromocyclohexyl)methyl]-2,5-dichlorothiophene-3-carboxamide?
The InChIKey is FKAJFLRXQCAWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrCl2NOS/c13-9-4-2-1-3-7(9)6-16-12(17)8-5-10(14)18-11(8)15/h5,7,9H,1-4,6H2,(H,16,17).
What are the key properties of N-[(2-bromocyclohexyl)methyl]-2,5-dichlorothiophene-3-carboxamide?
N-[(2-bromocyclohexyl)methyl]-2,5-dichlorothiophene-3-carboxamide has a molecular weight of 371.13 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromocyclohexyl)methyl]-2,5-dichlorothiophene-3-carboxamide is sourced from PubChem (CID 107966136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).