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

C9H12BrF2NOS — CID 107167522

IUPAC3-[1-(4-bromothiophen-2-yl)ethylamino]-1,1-difluoropropan-2-ol
SMILESCC(NCC(O)C(F)F)c1cc(Br)cs1
InChIInChI=1S/C9H12BrF2NOS/c1-5(8-2-6(10)4-15-8)13-3-7(14)9(11)12/h2,4-5,7,9,13-14H,3H2,1H3
InChIKeyQKFROYSGIIAIPZ-UHFFFAOYSA-N
MW300.17 g/mol
LogP2.79
Rot. Bonds5

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

3-[1-(4-bromothiophen-2-yl)ethylamino]-1,1-difluoropropan-2-ol (PubChem CID 107167522) has the molecular formula C9H12BrF2NOS and a molecular weight of 300.17 g/mol. Its IUPAC name is 3-[1-(4-bromothiophen-2-yl)ethylamino]-1,1-difluoropropan-2-ol.

Molecular Properties

Compound Name3-[1-(4-bromothiophen-2-yl)ethylamino]-1,1-difluoropropan-2-ol
PubChem CID107167522
Molecular FormulaC9H12BrF2NOS
Molecular Weight300.17 g/mol
Exact Mass298.98
IUPAC Name3-[1-(4-bromothiophen-2-yl)ethylamino]-1,1-difluoropropan-2-ol
SMILESCC(NCC(O)C(F)F)c1cc(Br)cs1
InChIInChI=1S/C9H12BrF2NOS/c1-5(8-2-6(10)4-15-8)13-3-7(14)9(11)12/h2,4-5,7,9,13-14H,3H2,1H3
InChIKeyQKFROYSGIIAIPZ-UHFFFAOYSA-N
XLogP2.79
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[1-(4-bromothiophen-2-yl)ethylamino]-1,1-difluoropropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromothiophen-2-yl)ethylamino]-1,1-difluoropropan-2-ol?
The IUPAC name of 3-[1-(4-bromothiophen-2-yl)ethylamino]-1,1-difluoropropan-2-ol (CID 107167522) is 3-[1-(4-bromothiophen-2-yl)ethylamino]-1,1-difluoropropan-2-ol.
What is the SMILES notation for 3-[1-(4-bromothiophen-2-yl)ethylamino]-1,1-difluoropropan-2-ol?
The canonical SMILES for 3-[1-(4-bromothiophen-2-yl)ethylamino]-1,1-difluoropropan-2-ol is CC(NCC(O)C(F)F)c1cc(Br)cs1.
What is the InChIKey of 3-[1-(4-bromothiophen-2-yl)ethylamino]-1,1-difluoropropan-2-ol?
The InChIKey is QKFROYSGIIAIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrF2NOS/c1-5(8-2-6(10)4-15-8)13-3-7(14)9(11)12/h2,4-5,7,9,13-14H,3H2,1H3.
What are the key properties of 3-[1-(4-bromothiophen-2-yl)ethylamino]-1,1-difluoropropan-2-ol?
3-[1-(4-bromothiophen-2-yl)ethylamino]-1,1-difluoropropan-2-ol has a molecular weight of 300.17 g/mol, XLogP of 2.79, 5 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-difluoropropan-2-ol is sourced from PubChem (CID 107167522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).