3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(5-fluoro-2-pyridinyl)propan-1-ol

C14H16BrFN2OS — CID 83126590

IUPAC3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(5-fluoro-2-pyridinyl)propan-1-ol
SMILESCN(CCC(O)c1ccc(F)cn1)Cc1cc(Br)cs1
InChIInChI=1S/C14H16BrFN2OS/c1-18(8-12-6-10(15)9-20-12)5-4-14(19)13-3-2-11(16)7-17-13/h2-3,6-7,9,14,19H,4-5,8H2,1H3
InChIKeyQYDOZKSUAQHUSU-UHFFFAOYSA-N
MW359.26 g/mol
LogP3.60
Rot. Bonds6

About 3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(5-fluoro-2-pyridinyl)propan-1-ol

3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(5-fluoro-2-pyridinyl)propan-1-ol (PubChem CID 83126590) has the molecular formula C14H16BrFN2OS and a molecular weight of 359.26 g/mol. Its IUPAC name is 3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(5-fluoro-2-pyridinyl)propan-1-ol.

Molecular Properties

Compound Name3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(5-fluoro-2-pyridinyl)propan-1-ol
PubChem CID83126590
Molecular FormulaC14H16BrFN2OS
Molecular Weight359.26 g/mol
Exact Mass358.02
IUPAC Name3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(5-fluoro-2-pyridinyl)propan-1-ol
SMILESCN(CCC(O)c1ccc(F)cn1)Cc1cc(Br)cs1
InChIInChI=1S/C14H16BrFN2OS/c1-18(8-12-6-10(15)9-20-12)5-4-14(19)13-3-2-11(16)7-17-13/h2-3,6-7,9,14,19H,4-5,8H2,1H3
InChIKeyQYDOZKSUAQHUSU-UHFFFAOYSA-N
XLogP3.60
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(5-fluoro-2-pyridinyl)propan-1-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-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(5-fluoro-2-pyridinyl)propan-1-ol?
The IUPAC name of 3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(5-fluoro-2-pyridinyl)propan-1-ol (CID 83126590) is 3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(5-fluoro-2-pyridinyl)propan-1-ol.
What is the SMILES notation for 3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(5-fluoro-2-pyridinyl)propan-1-ol?
The canonical SMILES for 3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(5-fluoro-2-pyridinyl)propan-1-ol is CN(CCC(O)c1ccc(F)cn1)Cc1cc(Br)cs1.
What is the InChIKey of 3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(5-fluoro-2-pyridinyl)propan-1-ol?
The InChIKey is QYDOZKSUAQHUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2OS/c1-18(8-12-6-10(15)9-20-12)5-4-14(19)13-3-2-11(16)7-17-13/h2-3,6-7,9,14,19H,4-5,8H2,1H3.
What are the key properties of 3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(5-fluoro-2-pyridinyl)propan-1-ol?
3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(5-fluoro-2-pyridinyl)propan-1-ol has a molecular weight of 359.26 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(5-fluoro-2-pyridinyl)propan-1-ol is sourced from PubChem (CID 83126590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).