N-[(4-tert-butylthiadiazol-5-yl)methyl]-2,2,2-trifluoroethanamine

C9H14F3N3S — CID 65205257

IUPACN-[(4-tert-butylthiadiazol-5-yl)methyl]-2,2,2-trifluoroethanamine
SMILESCC(C)(C)c1nnsc1CNCC(F)(F)F
InChIInChI=1S/C9H14F3N3S/c1-8(2,3)7-6(16-15-14-7)4-13-5-9(10,11)12/h13H,4-5H2,1-3H3
InChIKeyXTGCHAIPRCCKCV-UHFFFAOYSA-N
MW253.29 g/mol
LogP2.49
Rot. Bonds3

About N-[(4-tert-butylthiadiazol-5-yl)methyl]-2,2,2-trifluoroethanamine

N-[(4-tert-butylthiadiazol-5-yl)methyl]-2,2,2-trifluoroethanamine (PubChem CID 65205257) has the molecular formula C9H14F3N3S and a molecular weight of 253.29 g/mol. Its IUPAC name is N-[(4-tert-butylthiadiazol-5-yl)methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[(4-tert-butylthiadiazol-5-yl)methyl]-2,2,2-trifluoroethanamine
PubChem CID65205257
Molecular FormulaC9H14F3N3S
Molecular Weight253.29 g/mol
Exact Mass253.09
IUPAC NameN-[(4-tert-butylthiadiazol-5-yl)methyl]-2,2,2-trifluoroethanamine
SMILESCC(C)(C)c1nnsc1CNCC(F)(F)F
InChIInChI=1S/C9H14F3N3S/c1-8(2,3)7-6(16-15-14-7)4-13-5-9(10,11)12/h13H,4-5H2,1-3H3
InChIKeyXTGCHAIPRCCKCV-UHFFFAOYSA-N
XLogP2.49
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,2-trifluoro-N-[(4-propan-2-ylthiadiazol-5-yl)methyl]ethanamine
CID 65204268
N-[(4-ethylthiadiazol-5-yl)methyl]-2,2,2-trifluoroethanamine
CID 65205256
2,2,2-trifluoro-N-[(4-propylthiadiazol-5-yl)methyl]ethanamine
CID 65205258
1-(4-tert-butylthiadiazol-5-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine
CID 105156329
1-(4-tert-butylthiadiazol-5-yl)-4,4,4-trifluoro-N-propylbutan-1-amine
CID 105156399
1-(4-tert-butylthiadiazol-5-yl)-4,4,4-trifluoro-N-methylbutan-1-amine
CID 105156459
1-(4-tert-butylthiadiazol-5-yl)-N-ethyl-5,5,5-trifluoropentan-1-amine
CID 105174318
1-(4-tert-butylthiadiazol-5-yl)-5,5,5-trifluoro-N-propylpentan-1-amine
CID 105174389
1-(4-tert-butylthiadiazol-5-yl)-5,5,5-trifluoro-N-methylpentan-1-amine
CID 105174444
N-[(4-ethylthiadiazol-5-yl)methyl]-2,2-difluoroethanamine
CID 115407014
2,2-difluoro-N-[(4-propan-2-ylthiadiazol-5-yl)methyl]ethanamine
CID 115407053
2,2-difluoro-N-[(4-propylthiadiazol-5-yl)methyl]ethanamine
CID 115407067

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylthiadiazol-5-yl)methyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[(4-tert-butylthiadiazol-5-yl)methyl]-2,2,2-trifluoroethanamine (CID 65205257) is N-[(4-tert-butylthiadiazol-5-yl)methyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[(4-tert-butylthiadiazol-5-yl)methyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[(4-tert-butylthiadiazol-5-yl)methyl]-2,2,2-trifluoroethanamine is CC(C)(C)c1nnsc1CNCC(F)(F)F.
What is the InChIKey of N-[(4-tert-butylthiadiazol-5-yl)methyl]-2,2,2-trifluoroethanamine?
The InChIKey is XTGCHAIPRCCKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3S/c1-8(2,3)7-6(16-15-14-7)4-13-5-9(10,11)12/h13H,4-5H2,1-3H3.
What are the key properties of N-[(4-tert-butylthiadiazol-5-yl)methyl]-2,2,2-trifluoroethanamine?
N-[(4-tert-butylthiadiazol-5-yl)methyl]-2,2,2-trifluoroethanamine has a molecular weight of 253.29 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylthiadiazol-5-yl)methyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 65205257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).