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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Related Compounds

4,5-dibromo-N-(6-methoxy-3-pyridinyl)thiophene-2-carboxamide
CID 2093042
2-(pyridin-2-yloxy)-N-(thiophen-2-ylmethyl)ethanamine
CID 44615827
N-[3-(2-pyridinyloxy)propyl]-N-(2-thienylmethyl)amine
CID 44615833
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-6-(2,2,2-trifluoroethoxy)pyridin-3-amine
CID 71879498
2-[(5-Acetamidopyridin-2-YL)oxy]-N-[2-(thiophen-2-YL)ethyl]acetamide
CID 53174922
2-[[5-(Thiophen-3-ylmethylamino)-2-pyridinyl]oxy]ethanol
CID 75388353
5-bromo-N-methyl-6-(2,2,2-trifluoroethoxy)pyridin-3-amine;hydrochloride
CID 162233674
5-bromo-N-(2,4-difluorophenyl)sulfanyl-2-ethoxypyridin-3-amine
CID 163905253
(E)-3-(5-bromothiophen-2-yl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]prop-2-enamide
CID 39501542
N-(1-thiophen-2-ylpropyl)-6-(2,2,2-trifluoroethoxy)pyridin-3-amine
CID 43677139
N-[(5-methylthiophen-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)pyridin-3-amine
CID 43677141
N-[(5-chlorothiophen-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)pyridin-3-amine
CID 43677142

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).