N-[(4-bromo-5-methoxythiophen-2-yl)methyl]-3-fluoropropan-1-amine

C9H13BrFNOS — CID 115750486

IUPACN-[(4-bromo-5-methoxythiophen-2-yl)methyl]-3-fluoropropan-1-amine
SMILESCOc1sc(CNCCCF)cc1Br
InChIInChI=1S/C9H13BrFNOS/c1-13-9-8(10)5-7(14-9)6-12-4-2-3-11/h5,12H,2-4,6H2,1H3
InChIKeyDRENLODWSYJXRV-UHFFFAOYSA-N
MW282.18 g/mol
LogP2.97
Rot. Bonds6

About N-[(4-bromo-5-methoxythiophen-2-yl)methyl]-3-fluoropropan-1-amine

N-[(4-bromo-5-methoxythiophen-2-yl)methyl]-3-fluoropropan-1-amine (PubChem CID 115750486) has the molecular formula C9H13BrFNOS and a molecular weight of 282.18 g/mol. Its IUPAC name is N-[(4-bromo-5-methoxythiophen-2-yl)methyl]-3-fluoropropan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-5-methoxythiophen-2-yl)methyl]-3-fluoropropan-1-amine
PubChem CID115750486
Molecular FormulaC9H13BrFNOS
Molecular Weight282.18 g/mol
Exact Mass280.99
IUPAC NameN-[(4-bromo-5-methoxythiophen-2-yl)methyl]-3-fluoropropan-1-amine
SMILESCOc1sc(CNCCCF)cc1Br
InChIInChI=1S/C9H13BrFNOS/c1-13-9-8(10)5-7(14-9)6-12-4-2-3-11/h5,12H,2-4,6H2,1H3
InChIKeyDRENLODWSYJXRV-UHFFFAOYSA-N
XLogP2.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-bromo-5-methoxythiophen-2-yl)methyl]-3-fluoropropan-1-amine?
The IUPAC name of N-[(4-bromo-5-methoxythiophen-2-yl)methyl]-3-fluoropropan-1-amine (CID 115750486) is N-[(4-bromo-5-methoxythiophen-2-yl)methyl]-3-fluoropropan-1-amine.
What is the SMILES notation for N-[(4-bromo-5-methoxythiophen-2-yl)methyl]-3-fluoropropan-1-amine?
The canonical SMILES for N-[(4-bromo-5-methoxythiophen-2-yl)methyl]-3-fluoropropan-1-amine is COc1sc(CNCCCF)cc1Br.
What is the InChIKey of N-[(4-bromo-5-methoxythiophen-2-yl)methyl]-3-fluoropropan-1-amine?
The InChIKey is DRENLODWSYJXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrFNOS/c1-13-9-8(10)5-7(14-9)6-12-4-2-3-11/h5,12H,2-4,6H2,1H3.
What are the key properties of N-[(4-bromo-5-methoxythiophen-2-yl)methyl]-3-fluoropropan-1-amine?
N-[(4-bromo-5-methoxythiophen-2-yl)methyl]-3-fluoropropan-1-amine has a molecular weight of 282.18 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-methoxythiophen-2-yl)methyl]-3-fluoropropan-1-amine is sourced from PubChem (CID 115750486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).