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

C9H11BrF3NOS — CID 115750446

IUPACN-[(4-bromo-5-methoxythiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine
SMILESCOc1sc(CNCCC(F)(F)F)cc1Br
InChIInChI=1S/C9H11BrF3NOS/c1-15-8-7(10)4-6(16-8)5-14-3-2-9(11,12)13/h4,14H,2-3,5H2,1H3
InChIKeyZWVBMISQZPOVQQ-UHFFFAOYSA-N
MW318.16 g/mol
LogP3.56
Rot. Bonds5

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

N-[(4-bromo-5-methoxythiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine (PubChem CID 115750446) has the molecular formula C9H11BrF3NOS and a molecular weight of 318.16 g/mol. Its IUPAC name is N-[(4-bromo-5-methoxythiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-5-methoxythiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine
PubChem CID115750446
Molecular FormulaC9H11BrF3NOS
Molecular Weight318.16 g/mol
Exact Mass316.97
IUPAC NameN-[(4-bromo-5-methoxythiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine
SMILESCOc1sc(CNCCC(F)(F)F)cc1Br
InChIInChI=1S/C9H11BrF3NOS/c1-15-8-7(10)4-6(16-8)5-14-3-2-9(11,12)13/h4,14H,2-3,5H2,1H3
InChIKeyZWVBMISQZPOVQQ-UHFFFAOYSA-N
XLogP3.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 53.56
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]-3,3,3-trifluoropropan-1-amine?
The IUPAC name of N-[(4-bromo-5-methoxythiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine (CID 115750446) is N-[(4-bromo-5-methoxythiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for N-[(4-bromo-5-methoxythiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for N-[(4-bromo-5-methoxythiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine is COc1sc(CNCCC(F)(F)F)cc1Br.
What is the InChIKey of N-[(4-bromo-5-methoxythiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine?
The InChIKey is ZWVBMISQZPOVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF3NOS/c1-15-8-7(10)4-6(16-8)5-14-3-2-9(11,12)13/h4,14H,2-3,5H2,1H3.
What are the key properties of N-[(4-bromo-5-methoxythiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine?
N-[(4-bromo-5-methoxythiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine has a molecular weight of 318.16 g/mol, XLogP of 3.56, 5 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]-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 115750446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).