2-fluoro-N-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methyl]aniline

C16H11F4N3OS — CID 166558679

IUPAC2-fluoro-N-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methyl]aniline
SMILESFc1ccccc1NCc1nnc(-c2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C16H11F4N3OS/c17-12-3-1-2-4-13(12)21-9-14-22-23-15(25-14)10-5-7-11(8-6-10)24-16(18,19)20/h1-8,21H,9H2
InChIKeyQBXNUDBABKLBEZ-UHFFFAOYSA-N
MW369.34 g/mol
LogP4.85
Rot. Bonds5

About 2-fluoro-N-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methyl]aniline

2-fluoro-N-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methyl]aniline (PubChem CID 166558679) has the molecular formula C16H11F4N3OS and a molecular weight of 369.34 g/mol. Its IUPAC name is 2-fluoro-N-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methyl]aniline.

Molecular Properties

Compound Name2-fluoro-N-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methyl]aniline
PubChem CID166558679
Molecular FormulaC16H11F4N3OS
Molecular Weight369.34 g/mol
Exact Mass369.06
IUPAC Name2-fluoro-N-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methyl]aniline
SMILESFc1ccccc1NCc1nnc(-c2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C16H11F4N3OS/c17-12-3-1-2-4-13(12)21-9-14-22-23-15(25-14)10-5-7-11(8-6-10)24-16(18,19)20/h1-8,21H,9H2
InChIKeyQBXNUDBABKLBEZ-UHFFFAOYSA-N
XLogP4.85
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methyl]aniline?
The IUPAC name of 2-fluoro-N-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methyl]aniline (CID 166558679) is 2-fluoro-N-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methyl]aniline.
What is the SMILES notation for 2-fluoro-N-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methyl]aniline?
The canonical SMILES for 2-fluoro-N-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methyl]aniline is Fc1ccccc1NCc1nnc(-c2ccc(OC(F)(F)F)cc2)s1.
What is the InChIKey of 2-fluoro-N-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methyl]aniline?
The InChIKey is QBXNUDBABKLBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4N3OS/c17-12-3-1-2-4-13(12)21-9-14-22-23-15(25-14)10-5-7-11(8-6-10)24-16(18,19)20/h1-8,21H,9H2.
What are the key properties of 2-fluoro-N-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methyl]aniline?
2-fluoro-N-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methyl]aniline has a molecular weight of 369.34 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methyl]aniline is sourced from PubChem (CID 166558679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).