4-fluoro-3-[[1-(4-phenyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile

C19H16FN3S — CID 122159261

IUPAC4-fluoro-3-[[1-(4-phenyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile
SMILESCC(NCc1cc(C#N)ccc1F)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C19H16FN3S/c1-13(22-11-16-9-14(10-21)7-8-17(16)20)19-23-18(12-24-19)15-5-3-2-4-6-15/h2-9,12-13,22H,11H2,1H3
InChIKeyLHLHCIWUUWNFJS-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.67
Rot. Bonds5

About 4-fluoro-3-[[1-(4-phenyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile

4-fluoro-3-[[1-(4-phenyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile (PubChem CID 122159261) has the molecular formula C19H16FN3S and a molecular weight of 337.42 g/mol. Its IUPAC name is 4-fluoro-3-[[1-(4-phenyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[1-(4-phenyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile
PubChem CID122159261
Molecular FormulaC19H16FN3S
Molecular Weight337.42 g/mol
Exact Mass337.10
IUPAC Name4-fluoro-3-[[1-(4-phenyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile
SMILESCC(NCc1cc(C#N)ccc1F)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C19H16FN3S/c1-13(22-11-16-9-14(10-21)7-8-17(16)20)19-23-18(12-24-19)15-5-3-2-4-6-15/h2-9,12-13,22H,11H2,1H3
InChIKeyLHLHCIWUUWNFJS-UHFFFAOYSA-N
XLogP4.67
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-[[[(1R)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]amino]methyl]benzonitrile
CID 124514327
4-fluoro-3-[[[(1S)-1-phenylethyl]amino]methyl]benzonitrile
CID 28564819
3-chloro-4-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile
CID 102664604
4-fluoro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile
CID 81348169
4-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 81360543
4-fluoro-3-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]benzonitrile
CID 81368640
3-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
CID 81382101
3-fluoro-4-[(1-phenylethylamino)methyl]benzonitrile
CID 43179320
3-[(3,3-dimethylbutan-2-ylamino)methyl]-4-fluorobenzonitrile
CID 115627511
(1R)-1-(4-phenyl-1,3-thiazol-2-yl)-N-[(1-propan-2-yltetrazol-5-yl)methyl]ethanamine
CID 97353554
4-fluoro-3-[(4-hydroxybutan-2-ylamino)methyl]benzonitrile
CID 83178013
methane;N-[(4-phenyl-1,3-thiazol-2-yl)methyl]propan-2-amine;3-propan-2-ylbenzonitrile;yttrium
CID 158567612

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[1-(4-phenyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[1-(4-phenyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile (CID 122159261) is 4-fluoro-3-[[1-(4-phenyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[1-(4-phenyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[1-(4-phenyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile is CC(NCc1cc(C#N)ccc1F)c1nc(-c2ccccc2)cs1.
What is the InChIKey of 4-fluoro-3-[[1-(4-phenyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile?
The InChIKey is LHLHCIWUUWNFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3S/c1-13(22-11-16-9-14(10-21)7-8-17(16)20)19-23-18(12-24-19)15-5-3-2-4-6-15/h2-9,12-13,22H,11H2,1H3.
What are the key properties of 4-fluoro-3-[[1-(4-phenyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile?
4-fluoro-3-[[1-(4-phenyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile has a molecular weight of 337.42 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[1-(4-phenyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 122159261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).