2-fluoro-6-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzonitrile

C16H11FN4S — CID 133379853

IUPAC2-fluoro-6-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzonitrile
SMILESN#Cc1c(F)cccc1NCc1nnc(-c2ccccc2)s1
InChIInChI=1S/C16H11FN4S/c17-13-7-4-8-14(12(13)9-18)19-10-15-20-21-16(22-15)11-5-2-1-3-6-11/h1-8,19H,10H2
InChIKeyCBPXRSTUJNGBTF-UHFFFAOYSA-N
MW310.36 g/mol
LogP3.83
Rot. Bonds4

About 2-fluoro-6-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzonitrile

2-fluoro-6-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzonitrile (PubChem CID 133379853) has the molecular formula C16H11FN4S and a molecular weight of 310.36 g/mol. Its IUPAC name is 2-fluoro-6-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzonitrile
PubChem CID133379853
Molecular FormulaC16H11FN4S
Molecular Weight310.36 g/mol
Exact Mass310.07
IUPAC Name2-fluoro-6-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzonitrile
SMILESN#Cc1c(F)cccc1NCc1nnc(-c2ccccc2)s1
InChIInChI=1S/C16H11FN4S/c17-13-7-4-8-14(12(13)9-18)19-10-15-20-21-16(22-15)11-5-2-1-3-6-11/h1-8,19H,10H2
InChIKeyCBPXRSTUJNGBTF-UHFFFAOYSA-N
XLogP3.83
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzonitrile
CID 133379909
2-fluoro-6-[(2-fluorophenyl)methylamino]benzonitrile
CID 43399512
2-fluoro-6-[(5-iodofuran-2-yl)methylamino]benzonitrile
CID 43778297
2-fluoro-6-(1,2-oxazol-4-ylmethylamino)benzonitrile
CID 60871325
4-[(2-cyano-3-fluoroanilino)methyl]benzamide
CID 43399540
2-[(2-chloro-6-fluorophenyl)methylamino]-6-fluorobenzonitrile
CID 43580270
2-[(4-bromo-3-fluorophenyl)methylamino]-6-fluorobenzonitrile
CID 78982287
2-fluoro-6-(1,2-oxazol-3-ylmethylamino)benzonitrile
CID 79492719
5-chloro-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]-1H-pyridazin-6-one
CID 133379968
2-fluoro-6-[(2-methyl-2-phenylpropyl)amino]benzonitrile
CID 32809400
3-[(2-cyano-3-fluoroanilino)methyl]-2-fluorobenzonitrile
CID 107114421
2-fluoro-6-[(5-nitrofuran-2-yl)methylamino]benzonitrile
CID 43778289

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzonitrile?
The IUPAC name of 2-fluoro-6-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzonitrile (CID 133379853) is 2-fluoro-6-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzonitrile?
The canonical SMILES for 2-fluoro-6-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzonitrile is N#Cc1c(F)cccc1NCc1nnc(-c2ccccc2)s1.
What is the InChIKey of 2-fluoro-6-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzonitrile?
The InChIKey is CBPXRSTUJNGBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4S/c17-13-7-4-8-14(12(13)9-18)19-10-15-20-21-16(22-15)11-5-2-1-3-6-11/h1-8,19H,10H2.
What are the key properties of 2-fluoro-6-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzonitrile?
2-fluoro-6-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzonitrile has a molecular weight of 310.36 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 133379853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).