(4-propan-2-ylthiadiazol-5-yl)-[3-(trifluoromethoxy)phenyl]methanamine

C13H14F3N3OS — CID 105145823

IUPAC(4-propan-2-ylthiadiazol-5-yl)-[3-(trifluoromethoxy)phenyl]methanamine
SMILESCC(C)c1nnsc1C(N)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H14F3N3OS/c1-7(2)11-12(21-19-18-11)10(17)8-4-3-5-9(6-8)20-13(14,15)16/h3-7,10H,17H2,1-2H3
InChIKeyXMWZMFANMWLREP-UHFFFAOYSA-N
MW317.34 g/mol
LogP3.61
Rot. Bonds4

About (4-propan-2-ylthiadiazol-5-yl)-[3-(trifluoromethoxy)phenyl]methanamine

(4-propan-2-ylthiadiazol-5-yl)-[3-(trifluoromethoxy)phenyl]methanamine (PubChem CID 105145823) has the molecular formula C13H14F3N3OS and a molecular weight of 317.34 g/mol. Its IUPAC name is (4-propan-2-ylthiadiazol-5-yl)-[3-(trifluoromethoxy)phenyl]methanamine.

Molecular Properties

Compound Name(4-propan-2-ylthiadiazol-5-yl)-[3-(trifluoromethoxy)phenyl]methanamine
PubChem CID105145823
Molecular FormulaC13H14F3N3OS
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name(4-propan-2-ylthiadiazol-5-yl)-[3-(trifluoromethoxy)phenyl]methanamine
SMILESCC(C)c1nnsc1C(N)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H14F3N3OS/c1-7(2)11-12(21-19-18-11)10(17)8-4-3-5-9(6-8)20-13(14,15)16/h3-7,10H,17H2,1-2H3
InChIKeyXMWZMFANMWLREP-UHFFFAOYSA-N
XLogP3.61
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-propan-2-ylthiadiazol-5-yl)-[3-(trifluoromethyl)phenyl]methanamine
CID 105141412
(3,5-dimethoxyphenyl)-(4-propan-2-ylthiadiazol-5-yl)methanamine
CID 105168313
(1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride
CID 171161777
thiophen-2-yl-[3-(trifluoromethoxy)phenyl]methanamine
CID 55132689
(1S,2R)-1-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride
CID 171161785
(1R)-2,2,2-trideuterio-1-[3-(trifluoromethoxy)phenyl]ethanamine
CID 156699931
N-[(4-methylthiadiazol-5-yl)-[3-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 105145860
(R)-cyclopropyl-[3-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171210195
2-methoxy-2-methyl-1-[3-(trifluoromethoxy)phenyl]propan-1-amine
CID 79197999
(1S)-2-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 171229811
(1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethanamine
CID 171249830
(3S)-3-amino-2,2-dimethyl-3-[3-(trifluoromethoxy)phenyl]propan-1-ol;hydrochloride
CID 171249837

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylthiadiazol-5-yl)-[3-(trifluoromethoxy)phenyl]methanamine?
The IUPAC name of (4-propan-2-ylthiadiazol-5-yl)-[3-(trifluoromethoxy)phenyl]methanamine (CID 105145823) is (4-propan-2-ylthiadiazol-5-yl)-[3-(trifluoromethoxy)phenyl]methanamine.
What is the SMILES notation for (4-propan-2-ylthiadiazol-5-yl)-[3-(trifluoromethoxy)phenyl]methanamine?
The canonical SMILES for (4-propan-2-ylthiadiazol-5-yl)-[3-(trifluoromethoxy)phenyl]methanamine is CC(C)c1nnsc1C(N)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of (4-propan-2-ylthiadiazol-5-yl)-[3-(trifluoromethoxy)phenyl]methanamine?
The InChIKey is XMWZMFANMWLREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3OS/c1-7(2)11-12(21-19-18-11)10(17)8-4-3-5-9(6-8)20-13(14,15)16/h3-7,10H,17H2,1-2H3.
What are the key properties of (4-propan-2-ylthiadiazol-5-yl)-[3-(trifluoromethoxy)phenyl]methanamine?
(4-propan-2-ylthiadiazol-5-yl)-[3-(trifluoromethoxy)phenyl]methanamine has a molecular weight of 317.34 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylthiadiazol-5-yl)-[3-(trifluoromethoxy)phenyl]methanamine is sourced from PubChem (CID 105145823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).