1-(4-bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine

C10H13BrF3NOS — CID 103148106

IUPAC1-(4-bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESNC(CCOCC(F)(F)F)Cc1cc(Br)cs1
InChIInChI=1S/C10H13BrF3NOS/c11-7-3-9(17-5-7)4-8(15)1-2-16-6-10(12,13)14/h3,5,8H,1-2,4,6,15H2
InChIKeyHOXNDROZVQYOEH-UHFFFAOYSA-N
MW332.19 g/mol
LogP3.35
Rot. Bonds6

About 1-(4-bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine

1-(4-bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine (PubChem CID 103148106) has the molecular formula C10H13BrF3NOS and a molecular weight of 332.19 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
PubChem CID103148106
Molecular FormulaC10H13BrF3NOS
Molecular Weight332.19 g/mol
Exact Mass330.99
IUPAC Name1-(4-bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESNC(CCOCC(F)(F)F)Cc1cc(Br)cs1
InChIInChI=1S/C10H13BrF3NOS/c11-7-3-9(17-5-7)4-8(15)1-2-16-6-10(12,13)14/h3,5,8H,1-2,4,6,15H2
InChIKeyHOXNDROZVQYOEH-UHFFFAOYSA-N
XLogP3.35
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The IUPAC name of 1-(4-bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine (CID 103148106) is 1-(4-bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine is NC(CCOCC(F)(F)F)Cc1cc(Br)cs1.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The InChIKey is HOXNDROZVQYOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrF3NOS/c11-7-3-9(17-5-7)4-8(15)1-2-16-6-10(12,13)14/h3,5,8H,1-2,4,6,15H2.
What are the key properties of 1-(4-bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
1-(4-bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine has a molecular weight of 332.19 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine is sourced from PubChem (CID 103148106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).