1-(4-bromo-5-methylthiophen-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine

C9H8BrF6NS — CID 103309752

IUPAC1-(4-bromo-5-methylthiophen-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine
SMILESCc1sc(C(N)C(C(F)(F)F)C(F)(F)F)cc1Br
InChIInChI=1S/C9H8BrF6NS/c1-3-4(10)2-5(18-3)6(17)7(8(11,12)13)9(14,15)16/h2,6-7H,17H2,1H3
InChIKeyPCWPYGIWRVQDGF-UHFFFAOYSA-N
MW356.13 g/mol
LogP4.56
Rot. Bonds2

About 1-(4-bromo-5-methylthiophen-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine

1-(4-bromo-5-methylthiophen-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine (PubChem CID 103309752) has the molecular formula C9H8BrF6NS and a molecular weight of 356.13 g/mol. Its IUPAC name is 1-(4-bromo-5-methylthiophen-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-5-methylthiophen-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine
PubChem CID103309752
Molecular FormulaC9H8BrF6NS
Molecular Weight356.13 g/mol
Exact Mass354.95
IUPAC Name1-(4-bromo-5-methylthiophen-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine
SMILESCc1sc(C(N)C(C(F)(F)F)C(F)(F)F)cc1Br
InChIInChI=1S/C9H8BrF6NS/c1-3-4(10)2-5(18-3)6(17)7(8(11,12)13)9(14,15)16/h2,6-7H,17H2,1H3
InChIKeyPCWPYGIWRVQDGF-UHFFFAOYSA-N
XLogP4.56
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.13
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-methylthiophen-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine?
The IUPAC name of 1-(4-bromo-5-methylthiophen-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine (CID 103309752) is 1-(4-bromo-5-methylthiophen-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine.
What is the SMILES notation for 1-(4-bromo-5-methylthiophen-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine?
The canonical SMILES for 1-(4-bromo-5-methylthiophen-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine is Cc1sc(C(N)C(C(F)(F)F)C(F)(F)F)cc1Br.
What is the InChIKey of 1-(4-bromo-5-methylthiophen-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine?
The InChIKey is PCWPYGIWRVQDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF6NS/c1-3-4(10)2-5(18-3)6(17)7(8(11,12)13)9(14,15)16/h2,6-7H,17H2,1H3.
What are the key properties of 1-(4-bromo-5-methylthiophen-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine?
1-(4-bromo-5-methylthiophen-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine has a molecular weight of 356.13 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-methylthiophen-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine is sourced from PubChem (CID 103309752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).