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

C16H14FN3S — CID 99586509

IUPAC4-fluoro-2-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline
SMILESCc1cc(F)ccc1NCc1nnc(-c2ccccc2)s1
InChIInChI=1S/C16H14FN3S/c1-11-9-13(17)7-8-14(11)18-10-15-19-20-16(21-15)12-5-3-2-4-6-12/h2-9,18H,10H2,1H3
InChIKeyQBXXNIPFGSDBCG-UHFFFAOYSA-N
MW299.37 g/mol
LogP4.26
Rot. Bonds4

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

4-fluoro-2-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline (PubChem CID 99586509) has the molecular formula C16H14FN3S and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-fluoro-2-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-fluoro-2-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline
PubChem CID99586509
Molecular FormulaC16H14FN3S
Molecular Weight299.37 g/mol
Exact Mass299.09
IUPAC Name4-fluoro-2-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline
SMILESCc1cc(F)ccc1NCc1nnc(-c2ccccc2)s1
InChIInChI=1S/C16H14FN3S/c1-11-9-13(17)7-8-14(11)18-10-15-19-20-16(21-15)12-5-3-2-4-6-12/h2-9,18H,10H2,1H3
InChIKeyQBXXNIPFGSDBCG-UHFFFAOYSA-N
XLogP4.26
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline?
The IUPAC name of 4-fluoro-2-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline (CID 99586509) is 4-fluoro-2-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline.
What is the SMILES notation for 4-fluoro-2-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline?
The canonical SMILES for 4-fluoro-2-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline is Cc1cc(F)ccc1NCc1nnc(-c2ccccc2)s1.
What is the InChIKey of 4-fluoro-2-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline?
The InChIKey is QBXXNIPFGSDBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3S/c1-11-9-13(17)7-8-14(11)18-10-15-19-20-16(21-15)12-5-3-2-4-6-12/h2-9,18H,10H2,1H3.
What are the key properties of 4-fluoro-2-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline?
4-fluoro-2-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline has a molecular weight of 299.37 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline is sourced from PubChem (CID 99586509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).