3-[1-(4-bromothiophen-2-yl)-2-fluoropropan-2-yl]piperidine

C12H17BrFNS — CID 112565019

IUPAC3-[1-(4-bromothiophen-2-yl)-2-fluoropropan-2-yl]piperidine
SMILESCC(F)(Cc1cc(Br)cs1)C1CCCNC1
InChIInChI=1S/C12H17BrFNS/c1-12(14,9-3-2-4-15-7-9)6-11-5-10(13)8-16-11/h5,8-9,15H,2-4,6-7H2,1H3
InChIKeyJQXJBSNCUPMZAA-UHFFFAOYSA-N
MW306.24 g/mol
LogP3.78
Rot. Bonds3

About 3-[1-(4-bromothiophen-2-yl)-2-fluoropropan-2-yl]piperidine

3-[1-(4-bromothiophen-2-yl)-2-fluoropropan-2-yl]piperidine (PubChem CID 112565019) has the molecular formula C12H17BrFNS and a molecular weight of 306.24 g/mol. Its IUPAC name is 3-[1-(4-bromothiophen-2-yl)-2-fluoropropan-2-yl]piperidine.

Molecular Properties

Compound Name3-[1-(4-bromothiophen-2-yl)-2-fluoropropan-2-yl]piperidine
PubChem CID112565019
Molecular FormulaC12H17BrFNS
Molecular Weight306.24 g/mol
Exact Mass305.02
IUPAC Name3-[1-(4-bromothiophen-2-yl)-2-fluoropropan-2-yl]piperidine
SMILESCC(F)(Cc1cc(Br)cs1)C1CCCNC1
InChIInChI=1S/C12H17BrFNS/c1-12(14,9-3-2-4-15-7-9)6-11-5-10(13)8-16-11/h5,8-9,15H,2-4,6-7H2,1H3
InChIKeyJQXJBSNCUPMZAA-UHFFFAOYSA-N
XLogP3.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromothiophen-2-yl)-2-fluoropropan-2-yl]piperidine?
The IUPAC name of 3-[1-(4-bromothiophen-2-yl)-2-fluoropropan-2-yl]piperidine (CID 112565019) is 3-[1-(4-bromothiophen-2-yl)-2-fluoropropan-2-yl]piperidine.
What is the SMILES notation for 3-[1-(4-bromothiophen-2-yl)-2-fluoropropan-2-yl]piperidine?
The canonical SMILES for 3-[1-(4-bromothiophen-2-yl)-2-fluoropropan-2-yl]piperidine is CC(F)(Cc1cc(Br)cs1)C1CCCNC1.
What is the InChIKey of 3-[1-(4-bromothiophen-2-yl)-2-fluoropropan-2-yl]piperidine?
The InChIKey is JQXJBSNCUPMZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNS/c1-12(14,9-3-2-4-15-7-9)6-11-5-10(13)8-16-11/h5,8-9,15H,2-4,6-7H2,1H3.
What are the key properties of 3-[1-(4-bromothiophen-2-yl)-2-fluoropropan-2-yl]piperidine?
3-[1-(4-bromothiophen-2-yl)-2-fluoropropan-2-yl]piperidine has a molecular weight of 306.24 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromothiophen-2-yl)-2-fluoropropan-2-yl]piperidine is sourced from PubChem (CID 112565019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).