[3-methoxy-5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]phenyl]methanamine

C11H10F3N3O2S — CID 103568268

IUPAC[3-methoxy-5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]phenyl]methanamine
SMILESCOc1cc(CN)cc(Oc2nnc(C(F)(F)F)s2)c1
InChIInChI=1S/C11H10F3N3O2S/c1-18-7-2-6(5-15)3-8(4-7)19-10-17-16-9(20-10)11(12,13)14/h2-4H,5,15H2,1H3
InChIKeyBJJFEDSWDKSHGA-UHFFFAOYSA-N
MW305.28 g/mol
LogP2.82
Rot. Bonds4

About [3-methoxy-5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]phenyl]methanamine

[3-methoxy-5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]phenyl]methanamine (PubChem CID 103568268) has the molecular formula C11H10F3N3O2S and a molecular weight of 305.28 g/mol. Its IUPAC name is [3-methoxy-5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]phenyl]methanamine.

Molecular Properties

Compound Name[3-methoxy-5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]phenyl]methanamine
PubChem CID103568268
Molecular FormulaC11H10F3N3O2S
Molecular Weight305.28 g/mol
Exact Mass305.04
IUPAC Name[3-methoxy-5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]phenyl]methanamine
SMILESCOc1cc(CN)cc(Oc2nnc(C(F)(F)F)s2)c1
InChIInChI=1S/C11H10F3N3O2S/c1-18-7-2-6(5-15)3-8(4-7)19-10-17-16-9(20-10)11(12,13)14/h2-4H,5,15H2,1H3
InChIKeyBJJFEDSWDKSHGA-UHFFFAOYSA-N
XLogP2.82
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-methoxy-5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]phenyl]methanamine?
The IUPAC name of [3-methoxy-5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]phenyl]methanamine (CID 103568268) is [3-methoxy-5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]phenyl]methanamine.
What is the SMILES notation for [3-methoxy-5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]phenyl]methanamine?
The canonical SMILES for [3-methoxy-5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]phenyl]methanamine is COc1cc(CN)cc(Oc2nnc(C(F)(F)F)s2)c1.
What is the InChIKey of [3-methoxy-5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]phenyl]methanamine?
The InChIKey is BJJFEDSWDKSHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O2S/c1-18-7-2-6(5-15)3-8(4-7)19-10-17-16-9(20-10)11(12,13)14/h2-4H,5,15H2,1H3.
What are the key properties of [3-methoxy-5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]phenyl]methanamine?
[3-methoxy-5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]phenyl]methanamine has a molecular weight of 305.28 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]phenyl]methanamine is sourced from PubChem (CID 103568268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).