1-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]-N-methyl-1-phenylmethanamine

C14H17F2N3OS — CID 103213366

IUPAC1-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]-N-methyl-1-phenylmethanamine
SMILESCNC(c1ccccc1)c1nnc(CCOCC(F)F)s1
InChIInChI=1S/C14H17F2N3OS/c1-17-13(10-5-3-2-4-6-10)14-19-18-12(21-14)7-8-20-9-11(15)16/h2-6,11,13,17H,7-9H2,1H3
InChIKeyLBPCJPREXPOEJW-UHFFFAOYSA-N
MW313.37 g/mol
LogP2.67
Rot. Bonds8

About 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]-N-methyl-1-phenylmethanamine

1-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]-N-methyl-1-phenylmethanamine (PubChem CID 103213366) has the molecular formula C14H17F2N3OS and a molecular weight of 313.37 g/mol. Its IUPAC name is 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]-N-methyl-1-phenylmethanamine.

Molecular Properties

Compound Name1-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]-N-methyl-1-phenylmethanamine
PubChem CID103213366
Molecular FormulaC14H17F2N3OS
Molecular Weight313.37 g/mol
Exact Mass313.11
IUPAC Name1-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]-N-methyl-1-phenylmethanamine
SMILESCNC(c1ccccc1)c1nnc(CCOCC(F)F)s1
InChIInChI=1S/C14H17F2N3OS/c1-17-13(10-5-3-2-4-6-10)14-19-18-12(21-14)7-8-20-9-11(15)16/h2-6,11,13,17H,7-9H2,1H3
InChIKeyLBPCJPREXPOEJW-UHFFFAOYSA-N
XLogP2.67
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]ethanamine
CID 103213286
1-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]-N-methyl-1-phenylmethanamine
CID 103212002
N-[3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine
CID 103213324
1-[5-(1-cyclopropylethyl)-1,3,4-thiadiazol-2-yl]-N-methyl-1-phenylmethanamine
CID 83150302
5-[chloro(phenyl)methyl]-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole
CID 103145864
1-[2-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1,3-thiazol-5-yl]-N-methylmethanamine
CID 103150624
1-[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]-N-methylmethanamine
CID 103150152
N-[2-(2,2-difluoroethoxy)ethyl]-2-methyl-1-phenylpropan-1-amine
CID 102977075
3-(2,2-difluoroethoxy)-N-methyl-1-pyridin-3-ylpropan-1-amine
CID 103149460
1-[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]ethanamine
CID 103150135
5-[5-[methylamino(phenyl)methyl]-1,3,4-thiadiazol-2-yl]-1H-pyridin-2-one
CID 136742802
N-[2-(2,2-difluoroethoxy)ethyl]aniline
CID 82010381

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]-N-methyl-1-phenylmethanamine?
The IUPAC name of 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]-N-methyl-1-phenylmethanamine (CID 103213366) is 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]-N-methyl-1-phenylmethanamine.
What is the SMILES notation for 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]-N-methyl-1-phenylmethanamine?
The canonical SMILES for 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]-N-methyl-1-phenylmethanamine is CNC(c1ccccc1)c1nnc(CCOCC(F)F)s1.
What is the InChIKey of 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]-N-methyl-1-phenylmethanamine?
The InChIKey is LBPCJPREXPOEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3OS/c1-17-13(10-5-3-2-4-6-10)14-19-18-12(21-14)7-8-20-9-11(15)16/h2-6,11,13,17H,7-9H2,1H3.
What are the key properties of 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]-N-methyl-1-phenylmethanamine?
1-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]-N-methyl-1-phenylmethanamine has a molecular weight of 313.37 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]-N-methyl-1-phenylmethanamine is sourced from PubChem (CID 103213366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).