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

C14H16BrFN2OS — CID 83126175

IUPAC3-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(5-fluoro-2-pyridinyl)propan-1-ol
SMILESCN(CCC(O)c1ccc(F)cn1)Cc1csc(Br)c1
InChIInChI=1S/C14H16BrFN2OS/c1-18(8-10-6-14(15)20-9-10)5-4-13(19)12-3-2-11(16)7-17-12/h2-3,6-7,9,13,19H,4-5,8H2,1H3
InChIKeyKLMUOFVMPISPKI-UHFFFAOYSA-N
MW359.26 g/mol
LogP3.60
Rot. Bonds6

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

3-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(5-fluoro-2-pyridinyl)propan-1-ol (PubChem CID 83126175) has the molecular formula C14H16BrFN2OS and a molecular weight of 359.26 g/mol. Its IUPAC name is 3-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(5-fluoro-2-pyridinyl)propan-1-ol.

Molecular Properties

Compound Name3-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(5-fluoro-2-pyridinyl)propan-1-ol
PubChem CID83126175
Molecular FormulaC14H16BrFN2OS
Molecular Weight359.26 g/mol
Exact Mass358.02
IUPAC Name3-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(5-fluoro-2-pyridinyl)propan-1-ol
SMILESCN(CCC(O)c1ccc(F)cn1)Cc1csc(Br)c1
InChIInChI=1S/C14H16BrFN2OS/c1-18(8-10-6-14(15)20-9-10)5-4-13(19)12-3-2-11(16)7-17-12/h2-3,6-7,9,13,19H,4-5,8H2,1H3
InChIKeyKLMUOFVMPISPKI-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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(5-fluoro-2-pyridinyl)propan-1-ol?
The IUPAC name of 3-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(5-fluoro-2-pyridinyl)propan-1-ol (CID 83126175) is 3-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(5-fluoro-2-pyridinyl)propan-1-ol.
What is the SMILES notation for 3-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(5-fluoro-2-pyridinyl)propan-1-ol?
The canonical SMILES for 3-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(5-fluoro-2-pyridinyl)propan-1-ol is CN(CCC(O)c1ccc(F)cn1)Cc1csc(Br)c1.
What is the InChIKey of 3-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(5-fluoro-2-pyridinyl)propan-1-ol?
The InChIKey is KLMUOFVMPISPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2OS/c1-18(8-10-6-14(15)20-9-10)5-4-13(19)12-3-2-11(16)7-17-12/h2-3,6-7,9,13,19H,4-5,8H2,1H3.
What are the key properties of 3-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(5-fluoro-2-pyridinyl)propan-1-ol?
3-[(5-bromothiophen-3-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-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(5-fluoro-2-pyridinyl)propan-1-ol is sourced from PubChem (CID 83126175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).