3,5-difluoro-4-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]benzonitrile

C15H15F2N3S — CID 133346194

IUPAC3,5-difluoro-4-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]benzonitrile
SMILESCC(C)c1nc(C(C)Nc2c(F)cc(C#N)cc2F)cs1
InChIInChI=1S/C15H15F2N3S/c1-8(2)15-20-13(7-21-15)9(3)19-14-11(16)4-10(6-18)5-12(14)17/h4-5,7-9,19H,1-3H3
InChIKeyPCUSZLAGPNQGMJ-UHFFFAOYSA-N
MW307.37 g/mol
LogP4.59
Rot. Bonds4

About 3,5-difluoro-4-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]benzonitrile

3,5-difluoro-4-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]benzonitrile (PubChem CID 133346194) has the molecular formula C15H15F2N3S and a molecular weight of 307.37 g/mol. Its IUPAC name is 3,5-difluoro-4-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]benzonitrile
PubChem CID133346194
Molecular FormulaC15H15F2N3S
Molecular Weight307.37 g/mol
Exact Mass307.10
IUPAC Name3,5-difluoro-4-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]benzonitrile
SMILESCC(C)c1nc(C(C)Nc2c(F)cc(C#N)cc2F)cs1
InChIInChI=1S/C15H15F2N3S/c1-8(2)15-20-13(7-21-15)9(3)19-14-11(16)4-10(6-18)5-12(14)17/h4-5,7-9,19H,1-3H3
InChIKeyPCUSZLAGPNQGMJ-UHFFFAOYSA-N
XLogP4.59
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-difluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile
CID 78924656
2-chloro-4-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]benzonitrile
CID 133346252
4-[1-(5-chlorothiophen-2-yl)ethylamino]-3,5-difluorobenzonitrile
CID 78988488
4-(but-3-en-2-ylamino)-3,5-difluorobenzonitrile
CID 115692016
4-[1-(4-ethylphenyl)ethylamino]-3,5-difluorobenzonitrile
CID 78988390
4-[1-(3-chlorophenyl)ethylamino]-3,5-difluorobenzonitrile
CID 78988350
5-bromo-N-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyridin-2-amine
CID 133346198
3,5-difluoro-4-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]benzonitrile
CID 94814048
3,5-difluoro-4-[(4-hydroxy-3-methylbutan-2-yl)amino]benzonitrile
CID 113240534
3-propan-2-yl-N-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-1,2,4-oxadiazol-5-amine
CID 133346270
5-nitro-N-[(1S)-1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyridin-2-amine
CID 97317778
4-methyl-3-[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile
CID 55037144

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]benzonitrile (CID 133346194) is 3,5-difluoro-4-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]benzonitrile is CC(C)c1nc(C(C)Nc2c(F)cc(C#N)cc2F)cs1.
What is the InChIKey of 3,5-difluoro-4-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]benzonitrile?
The InChIKey is PCUSZLAGPNQGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3S/c1-8(2)15-20-13(7-21-15)9(3)19-14-11(16)4-10(6-18)5-12(14)17/h4-5,7-9,19H,1-3H3.
What are the key properties of 3,5-difluoro-4-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]benzonitrile?
3,5-difluoro-4-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]benzonitrile has a molecular weight of 307.37 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]benzonitrile is sourced from PubChem (CID 133346194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).