N-[(4-bromo-5-methylthiophen-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)pyridin-3-amine

C13H12BrF3N2OS — CID 102831930

IUPACN-[(4-bromo-5-methylthiophen-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)pyridin-3-amine
SMILESCc1sc(CNc2ccc(OCC(F)(F)F)nc2)cc1Br
InChIInChI=1S/C13H12BrF3N2OS/c1-8-11(14)4-10(21-8)6-18-9-2-3-12(19-5-9)20-7-13(15,16)17/h2-5,18H,6-7H2,1H3
InChIKeyMCYBYQAUDWJDPV-UHFFFAOYSA-N
MW381.22 g/mol
LogP4.77
Rot. Bonds5

About N-[(4-bromo-5-methylthiophen-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)pyridin-3-amine

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)pyridin-3-amine (PubChem CID 102831930) has the molecular formula C13H12BrF3N2OS and a molecular weight of 381.22 g/mol. Its IUPAC name is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)pyridin-3-amine.

Molecular Properties

Compound NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)pyridin-3-amine
PubChem CID102831930
Molecular FormulaC13H12BrF3N2OS
Molecular Weight381.22 g/mol
Exact Mass379.98
IUPAC NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)pyridin-3-amine
SMILESCc1sc(CNc2ccc(OCC(F)(F)F)nc2)cc1Br
InChIInChI=1S/C13H12BrF3N2OS/c1-8-11(14)4-10(21-8)6-18-9-2-3-12(19-5-9)20-7-13(15,16)17/h2-5,18H,6-7H2,1H3
InChIKeyMCYBYQAUDWJDPV-UHFFFAOYSA-N
XLogP4.77
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)pyridin-3-amine?
The IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)pyridin-3-amine (CID 102831930) is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)pyridin-3-amine.
What is the SMILES notation for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)pyridin-3-amine?
The canonical SMILES for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)pyridin-3-amine is Cc1sc(CNc2ccc(OCC(F)(F)F)nc2)cc1Br.
What is the InChIKey of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)pyridin-3-amine?
The InChIKey is MCYBYQAUDWJDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N2OS/c1-8-11(14)4-10(21-8)6-18-9-2-3-12(19-5-9)20-7-13(15,16)17/h2-5,18H,6-7H2,1H3.
What are the key properties of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)pyridin-3-amine?
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)pyridin-3-amine has a molecular weight of 381.22 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)pyridin-3-amine is sourced from PubChem (CID 102831930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).