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

C11H8F5N3S — CID 114448451

IUPACN-[2-(3,5-difluorophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFc1cc(F)cc(CCNc2nnc(C(F)(F)F)s2)c1
InChIInChI=1S/C11H8F5N3S/c12-7-3-6(4-8(13)5-7)1-2-17-10-19-18-9(20-10)11(14,15)16/h3-5H,1-2H2,(H,17,19)
InChIKeyYLKKRWMFHSEZEU-UHFFFAOYSA-N
MW309.26 g/mol
LogP3.49
Rot. Bonds4

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

N-[2-(3,5-difluorophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 114448451) has the molecular formula C11H8F5N3S and a molecular weight of 309.26 g/mol. Its IUPAC name is N-[2-(3,5-difluorophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[2-(3,5-difluorophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID114448451
Molecular FormulaC11H8F5N3S
Molecular Weight309.26 g/mol
Exact Mass309.04
IUPAC NameN-[2-(3,5-difluorophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFc1cc(F)cc(CCNc2nnc(C(F)(F)F)s2)c1
InChIInChI=1S/C11H8F5N3S/c12-7-3-6(4-8(13)5-7)1-2-17-10-19-18-9(20-10)11(14,15)16/h3-5H,1-2H2,(H,17,19)
InChIKeyYLKKRWMFHSEZEU-UHFFFAOYSA-N
XLogP3.49
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.26
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N',N'-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethane-1,2-diamine
CID 114448040
N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]hexane-1,6-diamine
CID 107845141
N-[2-(3,5-difluorophenyl)ethyl]-1,2,4-thiadiazol-5-amine
CID 65273852
N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 104973071
5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentanamide
CID 106238655
5-bromo-N-[2-(3-fluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine
CID 64623680
2-[2-(3,5-difluorophenyl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115424262
N',N'-di(propan-2-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethane-1,2-diamine
CID 114448079
N-[(4-bromothiophen-2-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 115912801
N-[[3-(chloromethyl)phenyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114450295
N'-methyl-N'-propan-2-yl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethane-1,2-diamine
CID 114448473
N-[2-(4-aminophenoxy)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114449883

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-difluorophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[2-(3,5-difluorophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 114448451) is N-[2-(3,5-difluorophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[2-(3,5-difluorophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[2-(3,5-difluorophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is Fc1cc(F)cc(CCNc2nnc(C(F)(F)F)s2)c1.
What is the InChIKey of N-[2-(3,5-difluorophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is YLKKRWMFHSEZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F5N3S/c12-7-3-6(4-8(13)5-7)1-2-17-10-19-18-9(20-10)11(14,15)16/h3-5H,1-2H2,(H,17,19).
What are the key properties of N-[2-(3,5-difluorophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-[2-(3,5-difluorophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 309.26 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-difluorophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114448451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).