N-[(2,3-dimethoxyphenyl)methyl]-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine

C13H14F3N3O2S — CID 75446219

IUPACN-[(2,3-dimethoxyphenyl)methyl]-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
SMILESCOc1cccc(CNc2nnc(CC(F)(F)F)s2)c1OC
InChIInChI=1S/C13H14F3N3O2S/c1-20-9-5-3-4-8(11(9)21-2)7-17-12-19-18-10(22-12)6-13(14,15)16/h3-5H,6-7H2,1-2H3,(H,17,19)
InChIKeyYBICTEKOCRBCQP-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.27
Rot. Bonds6

About N-[(2,3-dimethoxyphenyl)methyl]-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine

N-[(2,3-dimethoxyphenyl)methyl]-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 75446219) has the molecular formula C13H14F3N3O2S and a molecular weight of 333.34 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
PubChem CID75446219
Molecular FormulaC13H14F3N3O2S
Molecular Weight333.34 g/mol
Exact Mass333.08
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
SMILESCOc1cccc(CNc2nnc(CC(F)(F)F)s2)c1OC
InChIInChI=1S/C13H14F3N3O2S/c1-20-9-5-3-4-8(11(9)21-2)7-17-12-19-18-10(22-12)6-13(14,15)16/h3-5H,6-7H2,1-2H3,(H,17,19)
InChIKeyYBICTEKOCRBCQP-UHFFFAOYSA-N
XLogP3.27
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2-(2-methoxyphenyl)acetamide
CID 847029
2-methoxy-6-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol
CID 83310077
2-[(2,3-dimethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9149231
4-tert-butyl-N-[(2,3-dimethoxyphenyl)methyl]aniline
CID 39422649
N-[(2,3-dimethoxyphenyl)methyl]-6-fluoropyridin-3-amine
CID 103825857
N-[(2,3-dimethoxyphenyl)methyl]-3-thiophen-3-yl-1,2,4-thiadiazol-5-amine
CID 75446240
N-[[2-(difluoromethoxy)phenyl]methyl]-5-ethyl-1,3,4-thiadiazol-2-amine
CID 103933926
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide
CID 777660
N-[(2,3-dimethoxyphenyl)methyl]-4-methylaniline
CID 4143681
N-[(2,3-dimethoxyphenyl)methyl]hydroxylamine
CID 11572077
N-[(2,3-dimethoxyphenyl)methyl]-4-methoxypyridin-3-amine
CID 75430755
N-[(2,3,4-trimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 103865640

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine (CID 75446219) is N-[(2,3-dimethoxyphenyl)methyl]-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine is COc1cccc(CNc2nnc(CC(F)(F)F)s2)c1OC.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is YBICTEKOCRBCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2S/c1-20-9-5-3-4-8(11(9)21-2)7-17-12-19-18-10(22-12)6-13(14,15)16/h3-5H,6-7H2,1-2H3,(H,17,19).
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine?
N-[(2,3-dimethoxyphenyl)methyl]-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 333.34 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 75446219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).