3-bromo-N-[1-(chloromethyl)cyclohexyl]thiophene-2-carboxamide

C12H15BrClNOS — CID 114303411

IUPAC3-bromo-N-[1-(chloromethyl)cyclohexyl]thiophene-2-carboxamide
SMILESO=C(NC1(CCl)CCCCC1)c1sccc1Br
InChIInChI=1S/C12H15BrClNOS/c13-9-4-7-17-10(9)11(16)15-12(8-14)5-2-1-3-6-12/h4,7H,1-3,5-6,8H2,(H,15,16)
InChIKeyDRFHQUZHUWTQQB-UHFFFAOYSA-N
MW336.68 g/mol
LogP4.18
Rot. Bonds3

About 3-bromo-N-[1-(chloromethyl)cyclohexyl]thiophene-2-carboxamide

3-bromo-N-[1-(chloromethyl)cyclohexyl]thiophene-2-carboxamide (PubChem CID 114303411) has the molecular formula C12H15BrClNOS and a molecular weight of 336.68 g/mol. Its IUPAC name is 3-bromo-N-[1-(chloromethyl)cyclohexyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[1-(chloromethyl)cyclohexyl]thiophene-2-carboxamide
PubChem CID114303411
Molecular FormulaC12H15BrClNOS
Molecular Weight336.68 g/mol
Exact Mass334.97
IUPAC Name3-bromo-N-[1-(chloromethyl)cyclohexyl]thiophene-2-carboxamide
SMILESO=C(NC1(CCl)CCCCC1)c1sccc1Br
InChIInChI=1S/C12H15BrClNOS/c13-9-4-7-17-10(9)11(16)15-12(8-14)5-2-1-3-6-12/h4,7H,1-3,5-6,8H2,(H,15,16)
InChIKeyDRFHQUZHUWTQQB-UHFFFAOYSA-N
XLogP4.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.68
LogP ≤ 54.18
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

3-bromo-N-[1-(bromomethyl)cyclopentyl]thiophene-2-carboxamide
CID 114311405
3-bromo-N-[1-(hydroxymethyl)cyclobutyl]thiophene-2-carboxamide
CID 115878426
3-bromo-N-[4-(bromomethyl)oxan-4-yl]thiophene-2-carboxamide
CID 106300923
3-bromo-N-[(1-methylcyclohexyl)methyl]thiophene-2-carboxamide
CID 103753311
3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]thiophene-2-carboxamide
CID 103969700
3,5-dibromo-N-[1-(chloromethyl)cyclohexyl]benzamide
CID 107975022
1-[[(3-bromothiophene-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 113309582
N-[1-(chloromethyl)cyclopentyl]thiophene-3-carboxamide
CID 114300617
3-amino-N-[1-(hydroxymethyl)cyclohexyl]thiophene-2-carboxamide
CID 62526740
3,5-dibromo-N-[1-(chloromethyl)cyclopentyl]benzamide
CID 107974996
1-[[(3-bromothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81367156
(3-bromothiophen-2-yl)-(1-hydroxycyclohexyl)methanone
CID 103449752

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(chloromethyl)cyclohexyl]thiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-[1-(chloromethyl)cyclohexyl]thiophene-2-carboxamide (CID 114303411) is 3-bromo-N-[1-(chloromethyl)cyclohexyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[1-(chloromethyl)cyclohexyl]thiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-[1-(chloromethyl)cyclohexyl]thiophene-2-carboxamide is O=C(NC1(CCl)CCCCC1)c1sccc1Br.
What is the InChIKey of 3-bromo-N-[1-(chloromethyl)cyclohexyl]thiophene-2-carboxamide?
The InChIKey is DRFHQUZHUWTQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNOS/c13-9-4-7-17-10(9)11(16)15-12(8-14)5-2-1-3-6-12/h4,7H,1-3,5-6,8H2,(H,15,16).
What are the key properties of 3-bromo-N-[1-(chloromethyl)cyclohexyl]thiophene-2-carboxamide?
3-bromo-N-[1-(chloromethyl)cyclohexyl]thiophene-2-carboxamide has a molecular weight of 336.68 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(chloromethyl)cyclohexyl]thiophene-2-carboxamide is sourced from PubChem (CID 114303411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).