N-[[5-(1,1,1-trifluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine

C9H12F3N3OS — CID 80620686

IUPACN-[[5-(1,1,1-trifluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
SMILESCC(Oc1nnc(CNC2CC2)s1)C(F)(F)F
InChIInChI=1S/C9H12F3N3OS/c1-5(9(10,11)12)16-8-15-14-7(17-8)4-13-6-2-3-6/h5-6,13H,2-4H2,1H3
InChIKeyHCGFCARHPFNWSY-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.12
Rot. Bonds5

About N-[[5-(1,1,1-trifluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine

N-[[5-(1,1,1-trifluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine (PubChem CID 80620686) has the molecular formula C9H12F3N3OS and a molecular weight of 267.28 g/mol. Its IUPAC name is N-[[5-(1,1,1-trifluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[5-(1,1,1-trifluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
PubChem CID80620686
Molecular FormulaC9H12F3N3OS
Molecular Weight267.28 g/mol
Exact Mass267.07
IUPAC NameN-[[5-(1,1,1-trifluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
SMILESCC(Oc1nnc(CNC2CC2)s1)C(F)(F)F
InChIInChI=1S/C9H12F3N3OS/c1-5(9(10,11)12)16-8-15-14-7(17-8)4-13-6-2-3-6/h5-6,13H,2-4H2,1H3
InChIKeyHCGFCARHPFNWSY-UHFFFAOYSA-N
XLogP2.12
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,1,1-trifluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[5-(1,1,1-trifluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine (CID 80620686) is N-[[5-(1,1,1-trifluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[5-(1,1,1-trifluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[5-(1,1,1-trifluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine is CC(Oc1nnc(CNC2CC2)s1)C(F)(F)F.
What is the InChIKey of N-[[5-(1,1,1-trifluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine?
The InChIKey is HCGFCARHPFNWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3OS/c1-5(9(10,11)12)16-8-15-14-7(17-8)4-13-6-2-3-6/h5-6,13H,2-4H2,1H3.
What are the key properties of N-[[5-(1,1,1-trifluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine?
N-[[5-(1,1,1-trifluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine has a molecular weight of 267.28 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,1,1-trifluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine is sourced from PubChem (CID 80620686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).