3-amino-2-(4-bromothiophen-3-yl)-1,1,1-trifluoropropan-2-ol

C7H7BrF3NOS — CID 79602704

IUPAC3-amino-2-(4-bromothiophen-3-yl)-1,1,1-trifluoropropan-2-ol
SMILESNCC(O)(c1cscc1Br)C(F)(F)F
InChIInChI=1S/C7H7BrF3NOS/c8-5-2-14-1-4(5)6(13,3-12)7(9,10)11/h1-2,13H,3,12H2
InChIKeyULRDZJIPUGWZSI-UHFFFAOYSA-N
MW290.10 g/mol
LogP2.22
Rot. Bonds2

About 3-amino-2-(4-bromothiophen-3-yl)-1,1,1-trifluoropropan-2-ol

3-amino-2-(4-bromothiophen-3-yl)-1,1,1-trifluoropropan-2-ol (PubChem CID 79602704) has the molecular formula C7H7BrF3NOS and a molecular weight of 290.10 g/mol. Its IUPAC name is 3-amino-2-(4-bromothiophen-3-yl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-amino-2-(4-bromothiophen-3-yl)-1,1,1-trifluoropropan-2-ol
PubChem CID79602704
Molecular FormulaC7H7BrF3NOS
Molecular Weight290.10 g/mol
Exact Mass288.94
IUPAC Name3-amino-2-(4-bromothiophen-3-yl)-1,1,1-trifluoropropan-2-ol
SMILESNCC(O)(c1cscc1Br)C(F)(F)F
InChIInChI=1S/C7H7BrF3NOS/c8-5-2-14-1-4(5)6(13,3-12)7(9,10)11/h1-2,13H,3,12H2
InChIKeyULRDZJIPUGWZSI-UHFFFAOYSA-N
XLogP2.22
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.10
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-bromothiophen-3-yl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-amino-2-(4-bromothiophen-3-yl)-1,1,1-trifluoropropan-2-ol (CID 79602704) is 3-amino-2-(4-bromothiophen-3-yl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-amino-2-(4-bromothiophen-3-yl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-amino-2-(4-bromothiophen-3-yl)-1,1,1-trifluoropropan-2-ol is NCC(O)(c1cscc1Br)C(F)(F)F.
What is the InChIKey of 3-amino-2-(4-bromothiophen-3-yl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is ULRDZJIPUGWZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrF3NOS/c8-5-2-14-1-4(5)6(13,3-12)7(9,10)11/h1-2,13H,3,12H2.
What are the key properties of 3-amino-2-(4-bromothiophen-3-yl)-1,1,1-trifluoropropan-2-ol?
3-amino-2-(4-bromothiophen-3-yl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 290.10 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-bromothiophen-3-yl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 79602704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).