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

C13H12F3N3OS — CID 80623438

IUPACN-[[5-[3-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
SMILESFC(F)(F)c1cccc(Oc2nnc(CNC3CC3)s2)c1
InChIInChI=1S/C13H12F3N3OS/c14-13(15,16)8-2-1-3-10(6-8)20-12-19-18-11(21-12)7-17-9-4-5-9/h1-3,6,9,17H,4-5,7H2
InChIKeyGKDZSBMHXYNKPR-UHFFFAOYSA-N
MW315.32 g/mol
LogP3.60
Rot. Bonds5

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

N-[[5-[3-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine (PubChem CID 80623438) has the molecular formula C13H12F3N3OS and a molecular weight of 315.32 g/mol. Its IUPAC name is N-[[5-[3-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[5-[3-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
PubChem CID80623438
Molecular FormulaC13H12F3N3OS
Molecular Weight315.32 g/mol
Exact Mass315.07
IUPAC NameN-[[5-[3-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
SMILESFC(F)(F)c1cccc(Oc2nnc(CNC3CC3)s2)c1
InChIInChI=1S/C13H12F3N3OS/c14-13(15,16)8-2-1-3-10(6-8)20-12-19-18-11(21-12)7-17-9-4-5-9/h1-3,6,9,17H,4-5,7H2
InChIKeyGKDZSBMHXYNKPR-UHFFFAOYSA-N
XLogP3.60
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-(3-tert-butylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80620300
2-(3-tert-butylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole
CID 80618992
N-[[5-[4-(2-methoxyethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
CID 80624253
N-[[5-(3-methoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 80624786
N-[[5-(2-ethylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
CID 80620035
N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropanamine;hydrochloride
CID 166520360
N-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]cyclopropanamine
CID 43287376
3-[[5-[(tert-butylamino)methyl]-1,3,4-thiadiazol-2-yl]oxy]-N,N-dimethylaniline
CID 80623470
N-[[5-(cyclopropylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
CID 80623934
N-[[5-[(2-bromophenyl)methoxy]-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
CID 82831997
N-[[5-(3-methoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 80623316
1-cyclobutyloxy-3-(trifluoromethyl)benzene
CID 124519367

Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[5-[3-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine (CID 80623438) is N-[[5-[3-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[5-[3-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[5-[3-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine is FC(F)(F)c1cccc(Oc2nnc(CNC3CC3)s2)c1.
What is the InChIKey of N-[[5-[3-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine?
The InChIKey is GKDZSBMHXYNKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3OS/c14-13(15,16)8-2-1-3-10(6-8)20-12-19-18-11(21-12)7-17-9-4-5-9/h1-3,6,9,17H,4-5,7H2.
What are the key properties of N-[[5-[3-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine?
N-[[5-[3-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine has a molecular weight of 315.32 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine is sourced from PubChem (CID 80623438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).