2-(5-bromothiophen-2-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine

C13H18BrF2NS — CID 105134808

IUPAC2-(5-bromothiophen-2-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine
SMILESCNC(Cc1ccc(Br)s1)C1CCC(F)(F)CC1
InChIInChI=1S/C13H18BrF2NS/c1-17-11(8-10-2-3-12(14)18-10)9-4-6-13(15,16)7-5-9/h2-3,9,11,17H,4-8H2,1H3
InChIKeyASIMDUDKINMKOP-UHFFFAOYSA-N
MW338.26 g/mol
LogP4.47
Rot. Bonds4

About 2-(5-bromothiophen-2-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine

2-(5-bromothiophen-2-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine (PubChem CID 105134808) has the molecular formula C13H18BrF2NS and a molecular weight of 338.26 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine
PubChem CID105134808
Molecular FormulaC13H18BrF2NS
Molecular Weight338.26 g/mol
Exact Mass337.03
IUPAC Name2-(5-bromothiophen-2-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine
SMILESCNC(Cc1ccc(Br)s1)C1CCC(F)(F)CC1
InChIInChI=1S/C13H18BrF2NS/c1-17-11(8-10-2-3-12(14)18-10)9-4-6-13(15,16)7-5-9/h2-3,9,11,17H,4-8H2,1H3
InChIKeyASIMDUDKINMKOP-UHFFFAOYSA-N
XLogP4.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine?
The IUPAC name of 2-(5-bromothiophen-2-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine (CID 105134808) is 2-(5-bromothiophen-2-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine is CNC(Cc1ccc(Br)s1)C1CCC(F)(F)CC1.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine?
The InChIKey is ASIMDUDKINMKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF2NS/c1-17-11(8-10-2-3-12(14)18-10)9-4-6-13(15,16)7-5-9/h2-3,9,11,17H,4-8H2,1H3.
What are the key properties of 2-(5-bromothiophen-2-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine?
2-(5-bromothiophen-2-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine has a molecular weight of 338.26 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine is sourced from PubChem (CID 105134808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).