N-[4-bromo-3,5-bis(trifluoromethyl)phenyl]-N-methylthiophen-3-amine

C13H8BrF6NS — CID 91506826

IUPACN-[4-bromo-3,5-bis(trifluoromethyl)phenyl]-N-methylthiophen-3-amine
SMILESCN(c1ccsc1)c1cc(C(F)(F)F)c(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H8BrF6NS/c1-21(7-2-3-22-6-7)8-4-9(12(15,16)17)11(14)10(5-8)13(18,19)20/h2-6H,1H3
InChIKeyJFUCBNMZDXCNRX-UHFFFAOYSA-N
MW404.17 g/mol
LogP6.32
Rot. Bonds2

About N-[4-bromo-3,5-bis(trifluoromethyl)phenyl]-N-methylthiophen-3-amine

N-[4-bromo-3,5-bis(trifluoromethyl)phenyl]-N-methylthiophen-3-amine (PubChem CID 91506826) has the molecular formula C13H8BrF6NS and a molecular weight of 404.17 g/mol. Its IUPAC name is N-[4-bromo-3,5-bis(trifluoromethyl)phenyl]-N-methylthiophen-3-amine.

Molecular Properties

Compound NameN-[4-bromo-3,5-bis(trifluoromethyl)phenyl]-N-methylthiophen-3-amine
PubChem CID91506826
Molecular FormulaC13H8BrF6NS
Molecular Weight404.17 g/mol
Exact Mass402.95
IUPAC NameN-[4-bromo-3,5-bis(trifluoromethyl)phenyl]-N-methylthiophen-3-amine
SMILESCN(c1ccsc1)c1cc(C(F)(F)F)c(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H8BrF6NS/c1-21(7-2-3-22-6-7)8-4-9(12(15,16)17)11(14)10(5-8)13(18,19)20/h2-6H,1H3
InChIKeyJFUCBNMZDXCNRX-UHFFFAOYSA-N
XLogP6.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.17
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-3,5-bis(trifluoromethyl)phenyl]-N-methylthiophen-3-amine?
The IUPAC name of N-[4-bromo-3,5-bis(trifluoromethyl)phenyl]-N-methylthiophen-3-amine (CID 91506826) is N-[4-bromo-3,5-bis(trifluoromethyl)phenyl]-N-methylthiophen-3-amine.
What is the SMILES notation for N-[4-bromo-3,5-bis(trifluoromethyl)phenyl]-N-methylthiophen-3-amine?
The canonical SMILES for N-[4-bromo-3,5-bis(trifluoromethyl)phenyl]-N-methylthiophen-3-amine is CN(c1ccsc1)c1cc(C(F)(F)F)c(Br)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-bromo-3,5-bis(trifluoromethyl)phenyl]-N-methylthiophen-3-amine?
The InChIKey is JFUCBNMZDXCNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF6NS/c1-21(7-2-3-22-6-7)8-4-9(12(15,16)17)11(14)10(5-8)13(18,19)20/h2-6H,1H3.
What are the key properties of N-[4-bromo-3,5-bis(trifluoromethyl)phenyl]-N-methylthiophen-3-amine?
N-[4-bromo-3,5-bis(trifluoromethyl)phenyl]-N-methylthiophen-3-amine has a molecular weight of 404.17 g/mol, XLogP of 6.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-3,5-bis(trifluoromethyl)phenyl]-N-methylthiophen-3-amine is sourced from PubChem (CID 91506826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).