3-[1-(4-bromothiophen-2-yl)ethylamino]-1,1,1-trifluoropropan-2-ol

C9H11BrF3NOS — CID 107167311

IUPAC3-[1-(4-bromothiophen-2-yl)ethylamino]-1,1,1-trifluoropropan-2-ol
SMILESCC(NCC(O)C(F)(F)F)c1cc(Br)cs1
InChIInChI=1S/C9H11BrF3NOS/c1-5(7-2-6(10)4-16-7)14-3-8(15)9(11,12)13/h2,4-5,8,14-15H,3H2,1H3
InChIKeyPLPIQKAXFIQQFD-UHFFFAOYSA-N
MW318.16 g/mol
LogP3.08
Rot. Bonds4

About 3-[1-(4-bromothiophen-2-yl)ethylamino]-1,1,1-trifluoropropan-2-ol

3-[1-(4-bromothiophen-2-yl)ethylamino]-1,1,1-trifluoropropan-2-ol (PubChem CID 107167311) has the molecular formula C9H11BrF3NOS and a molecular weight of 318.16 g/mol. Its IUPAC name is 3-[1-(4-bromothiophen-2-yl)ethylamino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[1-(4-bromothiophen-2-yl)ethylamino]-1,1,1-trifluoropropan-2-ol
PubChem CID107167311
Molecular FormulaC9H11BrF3NOS
Molecular Weight318.16 g/mol
Exact Mass316.97
IUPAC Name3-[1-(4-bromothiophen-2-yl)ethylamino]-1,1,1-trifluoropropan-2-ol
SMILESCC(NCC(O)C(F)(F)F)c1cc(Br)cs1
InChIInChI=1S/C9H11BrF3NOS/c1-5(7-2-6(10)4-16-7)14-3-8(15)9(11,12)13/h2,4-5,8,14-15H,3H2,1H3
InChIKeyPLPIQKAXFIQQFD-UHFFFAOYSA-N
XLogP3.08
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromothiophen-2-yl)ethylamino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[1-(4-bromothiophen-2-yl)ethylamino]-1,1,1-trifluoropropan-2-ol (CID 107167311) is 3-[1-(4-bromothiophen-2-yl)ethylamino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[1-(4-bromothiophen-2-yl)ethylamino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[1-(4-bromothiophen-2-yl)ethylamino]-1,1,1-trifluoropropan-2-ol is CC(NCC(O)C(F)(F)F)c1cc(Br)cs1.
What is the InChIKey of 3-[1-(4-bromothiophen-2-yl)ethylamino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is PLPIQKAXFIQQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF3NOS/c1-5(7-2-6(10)4-16-7)14-3-8(15)9(11,12)13/h2,4-5,8,14-15H,3H2,1H3.
What are the key properties of 3-[1-(4-bromothiophen-2-yl)ethylamino]-1,1,1-trifluoropropan-2-ol?
3-[1-(4-bromothiophen-2-yl)ethylamino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 318.16 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromothiophen-2-yl)ethylamino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 107167311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).