1-[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]methanamine

C17H21BrF2N2O2S — CID 86879745

IUPAC1-[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]methanamine
SMILESCOc1cc(CNCc2csc(C(C)(C)C)n2)cc(Br)c1OC(F)F
InChIInChI=1S/C17H21BrF2N2O2S/c1-17(2,3)15-22-11(9-25-15)8-21-7-10-5-12(18)14(24-16(19)20)13(6-10)23-4/h5-6,9,16,21H,7-8H2,1-4H3
InChIKeyLGNFDLHZXLVSQR-UHFFFAOYSA-N
MW435.33 g/mol
LogP5.10
Rot. Bonds7

About 1-[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]methanamine

1-[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]methanamine (PubChem CID 86879745) has the molecular formula C17H21BrF2N2O2S and a molecular weight of 435.33 g/mol. Its IUPAC name is 1-[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]methanamine
PubChem CID86879745
Molecular FormulaC17H21BrF2N2O2S
Molecular Weight435.33 g/mol
Exact Mass434.05
IUPAC Name1-[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]methanamine
SMILESCOc1cc(CNCc2csc(C(C)(C)C)n2)cc(Br)c1OC(F)F
InChIInChI=1S/C17H21BrF2N2O2S/c1-17(2,3)15-22-11(9-25-15)8-21-7-10-5-12(18)14(24-16(19)20)13(6-10)23-4/h5-6,9,16,21H,7-8H2,1-4H3
InChIKeyLGNFDLHZXLVSQR-UHFFFAOYSA-N
XLogP5.10
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.33
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]methanamine?
The IUPAC name of 1-[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]methanamine (CID 86879745) is 1-[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]methanamine is COc1cc(CNCc2csc(C(C)(C)C)n2)cc(Br)c1OC(F)F.
What is the InChIKey of 1-[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]methanamine?
The InChIKey is LGNFDLHZXLVSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrF2N2O2S/c1-17(2,3)15-22-11(9-25-15)8-21-7-10-5-12(18)14(24-16(19)20)13(6-10)23-4/h5-6,9,16,21H,7-8H2,1-4H3.
What are the key properties of 1-[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]methanamine?
1-[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]methanamine has a molecular weight of 435.33 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]methanamine is sourced from PubChem (CID 86879745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).