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

C8H11BrFNS — CID 81105239

IUPACN-[(4-bromothiophen-2-yl)methyl]-3-fluoropropan-1-amine
SMILESFCCCNCc1cc(Br)cs1
InChIInChI=1S/C8H11BrFNS/c9-7-4-8(12-6-7)5-11-3-1-2-10/h4,6,11H,1-3,5H2
InChIKeyRQPSOVBUSJLAPV-UHFFFAOYSA-N
MW252.15 g/mol
LogP2.96
Rot. Bonds5

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

N-[(4-bromothiophen-2-yl)methyl]-3-fluoropropan-1-amine (PubChem CID 81105239) has the molecular formula C8H11BrFNS and a molecular weight of 252.15 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-3-fluoropropan-1-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-3-fluoropropan-1-amine
PubChem CID81105239
Molecular FormulaC8H11BrFNS
Molecular Weight252.15 g/mol
Exact Mass250.98
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-3-fluoropropan-1-amine
SMILESFCCCNCc1cc(Br)cs1
InChIInChI=1S/C8H11BrFNS/c9-7-4-8(12-6-7)5-11-3-1-2-10/h4,6,11H,1-3,5H2
InChIKeyRQPSOVBUSJLAPV-UHFFFAOYSA-N
XLogP2.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-3-fluoropropan-1-amine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-3-fluoropropan-1-amine (CID 81105239) is N-[(4-bromothiophen-2-yl)methyl]-3-fluoropropan-1-amine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-3-fluoropropan-1-amine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-3-fluoropropan-1-amine is FCCCNCc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-3-fluoropropan-1-amine?
The InChIKey is RQPSOVBUSJLAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrFNS/c9-7-4-8(12-6-7)5-11-3-1-2-10/h4,6,11H,1-3,5H2.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-3-fluoropropan-1-amine?
N-[(4-bromothiophen-2-yl)methyl]-3-fluoropropan-1-amine has a molecular weight of 252.15 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-3-fluoropropan-1-amine is sourced from PubChem (CID 81105239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).