N-[1-(3-aminophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C11H11F3N4S — CID 114450019

IUPACN-[1-(3-aminophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCC(Nc1nnc(C(F)(F)F)s1)c1cccc(N)c1
InChIInChI=1S/C11H11F3N4S/c1-6(7-3-2-4-8(15)5-7)16-10-18-17-9(19-10)11(12,13)14/h2-6H,15H2,1H3,(H,16,18)
InChIKeyLPJFLZNBSOHDJB-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.31
Rot. Bonds3

About N-[1-(3-aminophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-[1-(3-aminophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 114450019) has the molecular formula C11H11F3N4S and a molecular weight of 288.30 g/mol. Its IUPAC name is N-[1-(3-aminophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[1-(3-aminophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID114450019
Molecular FormulaC11H11F3N4S
Molecular Weight288.30 g/mol
Exact Mass288.07
IUPAC NameN-[1-(3-aminophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCC(Nc1nnc(C(F)(F)F)s1)c1cccc(N)c1
InChIInChI=1S/C11H11F3N4S/c1-6(7-3-2-4-8(15)5-7)16-10-18-17-9(19-10)11(12,13)14/h2-6H,15H2,1H3,(H,16,18)
InChIKeyLPJFLZNBSOHDJB-UHFFFAOYSA-N
XLogP3.31
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3-fluorophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114448109
3-[1-[4-(trifluoromethyl)anilino]ethyl]aniline
CID 62649270
5-ethyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazol-2-amine
CID 107647887
N-[1-(3-aminophenyl)ethyl]-5-bromo-3-(trifluoromethyl)pyridin-2-amine
CID 106796671
N-[1-(3-chlorophenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 64982748
N-[1-(3-aminophenyl)ethyl]pyridin-2-amine
CID 60869070
N-(1-methylsulfanylpropan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114448589
N-(1-cyclobutylethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114448787
N-[1-(3-aminophenyl)ethyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103309035
5-propan-2-yl-2-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-1,3-thiazol-4-ol
CID 91286226
2,6-dichloro-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzene-1,4-diamine
CID 19932779
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-5-ethyl-1,3,4-thiadiazol-2-amine
CID 107647988

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-aminophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[1-(3-aminophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 114450019) is N-[1-(3-aminophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[1-(3-aminophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[1-(3-aminophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is CC(Nc1nnc(C(F)(F)F)s1)c1cccc(N)c1.
What is the InChIKey of N-[1-(3-aminophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is LPJFLZNBSOHDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4S/c1-6(7-3-2-4-8(15)5-7)16-10-18-17-9(19-10)11(12,13)14/h2-6H,15H2,1H3,(H,16,18).
What are the key properties of N-[1-(3-aminophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-[1-(3-aminophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 288.30 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-aminophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114450019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).