(4-bromothiophen-2-yl)-(cyclohexen-1-yl)methanamine

C11H14BrNS — CID 106653049

IUPAC(4-bromothiophen-2-yl)-(cyclohexen-1-yl)methanamine
SMILESNC(C1=CCCCC1)c1cc(Br)cs1
InChIInChI=1S/C11H14BrNS/c12-9-6-10(14-7-9)11(13)8-4-2-1-3-5-8/h4,6-7,11H,1-3,5,13H2
InChIKeyPXFHPIHBJOZVQU-UHFFFAOYSA-N
MW272.21 g/mol
LogP4.01
Rot. Bonds2

About (4-bromothiophen-2-yl)-(cyclohexen-1-yl)methanamine

(4-bromothiophen-2-yl)-(cyclohexen-1-yl)methanamine (PubChem CID 106653049) has the molecular formula C11H14BrNS and a molecular weight of 272.21 g/mol. Its IUPAC name is (4-bromothiophen-2-yl)-(cyclohexen-1-yl)methanamine.

Molecular Properties

Compound Name(4-bromothiophen-2-yl)-(cyclohexen-1-yl)methanamine
PubChem CID106653049
Molecular FormulaC11H14BrNS
Molecular Weight272.21 g/mol
Exact Mass271.00
IUPAC Name(4-bromothiophen-2-yl)-(cyclohexen-1-yl)methanamine
SMILESNC(C1=CCCCC1)c1cc(Br)cs1
InChIInChI=1S/C11H14BrNS/c12-9-6-10(14-7-9)11(13)8-4-2-1-3-5-8/h4,6-7,11H,1-3,5,13H2
InChIKeyPXFHPIHBJOZVQU-UHFFFAOYSA-N
XLogP4.01
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.21
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromothiophen-2-yl)-(cyclohexen-1-yl)methanamine?
The IUPAC name of (4-bromothiophen-2-yl)-(cyclohexen-1-yl)methanamine (CID 106653049) is (4-bromothiophen-2-yl)-(cyclohexen-1-yl)methanamine.
What is the SMILES notation for (4-bromothiophen-2-yl)-(cyclohexen-1-yl)methanamine?
The canonical SMILES for (4-bromothiophen-2-yl)-(cyclohexen-1-yl)methanamine is NC(C1=CCCCC1)c1cc(Br)cs1.
What is the InChIKey of (4-bromothiophen-2-yl)-(cyclohexen-1-yl)methanamine?
The InChIKey is PXFHPIHBJOZVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNS/c12-9-6-10(14-7-9)11(13)8-4-2-1-3-5-8/h4,6-7,11H,1-3,5,13H2.
What are the key properties of (4-bromothiophen-2-yl)-(cyclohexen-1-yl)methanamine?
(4-bromothiophen-2-yl)-(cyclohexen-1-yl)methanamine has a molecular weight of 272.21 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromothiophen-2-yl)-(cyclohexen-1-yl)methanamine is sourced from PubChem (CID 106653049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).