4-(4-fluorophenyl)-3-propyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide

C19H17BrF4N2S — CID 90484908

IUPAC4-(4-fluorophenyl)-3-propyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide
SMILESBr.CCCn1c(-c2ccc(F)cc2)cs/c1=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H16F4N2S.BrH/c1-2-10-25-17(13-6-8-15(20)9-7-13)12-26-18(25)24-16-5-3-4-14(11-16)19(21,22)23;/h3-9,11-12H,2,10H2,1H3;1H/b24-18-;
InChIKeyOHXOZBOYXCFFSS-XWASNXTISA-N
MW461.32 g/mol
LogP6.59
Rot. Bonds4

About 4-(4-fluorophenyl)-3-propyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide

4-(4-fluorophenyl)-3-propyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide (PubChem CID 90484908) has the molecular formula C19H17BrF4N2S and a molecular weight of 461.32 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-propyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-propyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide
PubChem CID90484908
Molecular FormulaC19H17BrF4N2S
Molecular Weight461.32 g/mol
Exact Mass460.02
IUPAC Name4-(4-fluorophenyl)-3-propyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide
SMILESBr.CCCn1c(-c2ccc(F)cc2)cs/c1=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H16F4N2S.BrH/c1-2-10-25-17(13-6-8-15(20)9-7-13)12-26-18(25)24-16-5-3-4-14(11-16)19(21,22)23;/h3-9,11-12H,2,10H2,1H3;1H/b24-18-;
InChIKeyOHXOZBOYXCFFSS-XWASNXTISA-N
XLogP6.59
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.32
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3-propyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide?
The IUPAC name of 4-(4-fluorophenyl)-3-propyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide (CID 90484908) is 4-(4-fluorophenyl)-3-propyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide.
What is the SMILES notation for 4-(4-fluorophenyl)-3-propyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide?
The canonical SMILES for 4-(4-fluorophenyl)-3-propyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide is Br.CCCn1c(-c2ccc(F)cc2)cs/c1=N\c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-(4-fluorophenyl)-3-propyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide?
The InChIKey is OHXOZBOYXCFFSS-XWASNXTISA-N. The full InChI is InChI=1S/C19H16F4N2S.BrH/c1-2-10-25-17(13-6-8-15(20)9-7-13)12-26-18(25)24-16-5-3-4-14(11-16)19(21,22)23;/h3-9,11-12H,2,10H2,1H3;1H/b24-18-;.
What are the key properties of 4-(4-fluorophenyl)-3-propyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide?
4-(4-fluorophenyl)-3-propyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide has a molecular weight of 461.32 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-propyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide is sourced from PubChem (CID 90484908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).