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

C9H13BrFNS — CID 115733007

IUPACN-[(5-bromo-4-methylthiophen-2-yl)methyl]-3-fluoropropan-1-amine
SMILESCc1cc(CNCCCF)sc1Br
InChIInChI=1S/C9H13BrFNS/c1-7-5-8(13-9(7)10)6-12-4-2-3-11/h5,12H,2-4,6H2,1H3
InChIKeyRSUWLAHDXGGPNE-UHFFFAOYSA-N
MW266.18 g/mol
LogP3.27
Rot. Bonds5

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

N-[(5-bromo-4-methylthiophen-2-yl)methyl]-3-fluoropropan-1-amine (PubChem CID 115733007) has the molecular formula C9H13BrFNS and a molecular weight of 266.18 g/mol. Its IUPAC name is N-[(5-bromo-4-methylthiophen-2-yl)methyl]-3-fluoropropan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-4-methylthiophen-2-yl)methyl]-3-fluoropropan-1-amine
PubChem CID115733007
Molecular FormulaC9H13BrFNS
Molecular Weight266.18 g/mol
Exact Mass264.99
IUPAC NameN-[(5-bromo-4-methylthiophen-2-yl)methyl]-3-fluoropropan-1-amine
SMILESCc1cc(CNCCCF)sc1Br
InChIInChI=1S/C9H13BrFNS/c1-7-5-8(13-9(7)10)6-12-4-2-3-11/h5,12H,2-4,6H2,1H3
InChIKeyRSUWLAHDXGGPNE-UHFFFAOYSA-N
XLogP3.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.18
LogP ≤ 53.27
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-[(5-bromo-4-methylthiophen-2-yl)methyl]-3-fluoropropan-1-amine?
The IUPAC name of N-[(5-bromo-4-methylthiophen-2-yl)methyl]-3-fluoropropan-1-amine (CID 115733007) is N-[(5-bromo-4-methylthiophen-2-yl)methyl]-3-fluoropropan-1-amine.
What is the SMILES notation for N-[(5-bromo-4-methylthiophen-2-yl)methyl]-3-fluoropropan-1-amine?
The canonical SMILES for N-[(5-bromo-4-methylthiophen-2-yl)methyl]-3-fluoropropan-1-amine is Cc1cc(CNCCCF)sc1Br.
What is the InChIKey of N-[(5-bromo-4-methylthiophen-2-yl)methyl]-3-fluoropropan-1-amine?
The InChIKey is RSUWLAHDXGGPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrFNS/c1-7-5-8(13-9(7)10)6-12-4-2-3-11/h5,12H,2-4,6H2,1H3.
What are the key properties of N-[(5-bromo-4-methylthiophen-2-yl)methyl]-3-fluoropropan-1-amine?
N-[(5-bromo-4-methylthiophen-2-yl)methyl]-3-fluoropropan-1-amine has a molecular weight of 266.18 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-4-methylthiophen-2-yl)methyl]-3-fluoropropan-1-amine is sourced from PubChem (CID 115733007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).