3-[(4-bromothiophen-2-yl)methyl]-3-fluorocyclobutan-1-amine

C9H11BrFNS — CID 112564216

IUPAC3-[(4-bromothiophen-2-yl)methyl]-3-fluorocyclobutan-1-amine
SMILESNC1CC(F)(Cc2cc(Br)cs2)C1
InChIInChI=1S/C9H11BrFNS/c10-6-1-8(13-5-6)4-9(11)2-7(12)3-9/h1,5,7H,2-4,12H2
InChIKeyUKDMLEKMZYOWSI-UHFFFAOYSA-N
MW264.16 g/mol
LogP2.88
Rot. Bonds2

About 3-[(4-bromothiophen-2-yl)methyl]-3-fluorocyclobutan-1-amine

3-[(4-bromothiophen-2-yl)methyl]-3-fluorocyclobutan-1-amine (PubChem CID 112564216) has the molecular formula C9H11BrFNS and a molecular weight of 264.16 g/mol. Its IUPAC name is 3-[(4-bromothiophen-2-yl)methyl]-3-fluorocyclobutan-1-amine.

Molecular Properties

Compound Name3-[(4-bromothiophen-2-yl)methyl]-3-fluorocyclobutan-1-amine
PubChem CID112564216
Molecular FormulaC9H11BrFNS
Molecular Weight264.16 g/mol
Exact Mass262.98
IUPAC Name3-[(4-bromothiophen-2-yl)methyl]-3-fluorocyclobutan-1-amine
SMILESNC1CC(F)(Cc2cc(Br)cs2)C1
InChIInChI=1S/C9H11BrFNS/c10-6-1-8(13-5-6)4-9(11)2-7(12)3-9/h1,5,7H,2-4,12H2
InChIKeyUKDMLEKMZYOWSI-UHFFFAOYSA-N
XLogP2.88
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.16
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromothiophen-2-yl)methyl]-3-fluorocyclobutan-1-amine?
The IUPAC name of 3-[(4-bromothiophen-2-yl)methyl]-3-fluorocyclobutan-1-amine (CID 112564216) is 3-[(4-bromothiophen-2-yl)methyl]-3-fluorocyclobutan-1-amine.
What is the SMILES notation for 3-[(4-bromothiophen-2-yl)methyl]-3-fluorocyclobutan-1-amine?
The canonical SMILES for 3-[(4-bromothiophen-2-yl)methyl]-3-fluorocyclobutan-1-amine is NC1CC(F)(Cc2cc(Br)cs2)C1.
What is the InChIKey of 3-[(4-bromothiophen-2-yl)methyl]-3-fluorocyclobutan-1-amine?
The InChIKey is UKDMLEKMZYOWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrFNS/c10-6-1-8(13-5-6)4-9(11)2-7(12)3-9/h1,5,7H,2-4,12H2.
What are the key properties of 3-[(4-bromothiophen-2-yl)methyl]-3-fluorocyclobutan-1-amine?
3-[(4-bromothiophen-2-yl)methyl]-3-fluorocyclobutan-1-amine has a molecular weight of 264.16 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromothiophen-2-yl)methyl]-3-fluorocyclobutan-1-amine is sourced from PubChem (CID 112564216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).