N-[[(1R,4S,6R)-3-azabicyclo[4.1.0]heptan-4-yl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C10H13F3N4S — CID 123540339

IUPACN-[[(1R,4S,6R)-3-azabicyclo[4.1.0]heptan-4-yl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1nnc(NC[C@@H]2C[C@H]3C[C@H]3CN2)s1
InChIInChI=1S/C10H13F3N4S/c11-10(12,13)8-16-17-9(18-8)15-4-7-2-5-1-6(5)3-14-7/h5-7,14H,1-4H2,(H,15,17)/t5-,6+,7+/m1/s1
InChIKeyISQBKPXEFJJJMB-VQVTYTSYSA-N
MW278.30 g/mol
LogP1.97
Rot. Bonds3

About N-[[(1R,4S,6R)-3-azabicyclo[4.1.0]heptan-4-yl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-[[(1R,4S,6R)-3-azabicyclo[4.1.0]heptan-4-yl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 123540339) has the molecular formula C10H13F3N4S and a molecular weight of 278.30 g/mol. Its IUPAC name is N-[[(1R,4S,6R)-3-azabicyclo[4.1.0]heptan-4-yl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[[(1R,4S,6R)-3-azabicyclo[4.1.0]heptan-4-yl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID123540339
Molecular FormulaC10H13F3N4S
Molecular Weight278.30 g/mol
Exact Mass278.08
IUPAC NameN-[[(1R,4S,6R)-3-azabicyclo[4.1.0]heptan-4-yl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1nnc(NC[C@@H]2C[C@H]3C[C@H]3CN2)s1
InChIInChI=1S/C10H13F3N4S/c11-10(12,13)8-16-17-9(18-8)15-4-7-2-5-1-6(5)3-14-7/h5-7,14H,1-4H2,(H,15,17)/t5-,6+,7+/m1/s1
InChIKeyISQBKPXEFJJJMB-VQVTYTSYSA-N
XLogP1.97
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,4S,6R)-3-azabicyclo[4.1.0]heptan-4-yl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[[(1R,4S,6R)-3-azabicyclo[4.1.0]heptan-4-yl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 123540339) is N-[[(1R,4S,6R)-3-azabicyclo[4.1.0]heptan-4-yl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[[(1R,4S,6R)-3-azabicyclo[4.1.0]heptan-4-yl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[[(1R,4S,6R)-3-azabicyclo[4.1.0]heptan-4-yl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is FC(F)(F)c1nnc(NC[C@@H]2C[C@H]3C[C@H]3CN2)s1.
What is the InChIKey of N-[[(1R,4S,6R)-3-azabicyclo[4.1.0]heptan-4-yl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is ISQBKPXEFJJJMB-VQVTYTSYSA-N. The full InChI is InChI=1S/C10H13F3N4S/c11-10(12,13)8-16-17-9(18-8)15-4-7-2-5-1-6(5)3-14-7/h5-7,14H,1-4H2,(H,15,17)/t5-,6+,7+/m1/s1.
What are the key properties of N-[[(1R,4S,6R)-3-azabicyclo[4.1.0]heptan-4-yl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-[[(1R,4S,6R)-3-azabicyclo[4.1.0]heptan-4-yl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 278.30 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,4S,6R)-3-azabicyclo[4.1.0]heptan-4-yl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 123540339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).