3-[4-(4-cyclohexylphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]propan-1-ol;hydrobromide

C25H28BrF3N2OS — CID 90484922

IUPAC3-[4-(4-cyclohexylphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]propan-1-ol;hydrobromide
SMILESBr.OCCCn1c(-c2ccc(C3CCCCC3)cc2)cs/c1=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H27F3N2OS.BrH/c26-25(27,28)21-8-4-9-22(16-21)29-24-30(14-5-15-31)23(17-32-24)20-12-10-19(11-13-20)18-6-2-1-3-7-18;/h4,8-13,16-18,31H,1-3,5-7,14-15H2;1H/b29-24-;
InChIKeyWLFYHMMQRJGVSW-PSVMXRHTSA-N
MW541.48 g/mol
LogP7.48
Rot. Bonds6

About 3-[4-(4-cyclohexylphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]propan-1-ol;hydrobromide

3-[4-(4-cyclohexylphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]propan-1-ol;hydrobromide (PubChem CID 90484922) has the molecular formula C25H28BrF3N2OS and a molecular weight of 541.48 g/mol. Its IUPAC name is 3-[4-(4-cyclohexylphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]propan-1-ol;hydrobromide.

Molecular Properties

Compound Name3-[4-(4-cyclohexylphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]propan-1-ol;hydrobromide
PubChem CID90484922
Molecular FormulaC25H28BrF3N2OS
Molecular Weight541.48 g/mol
Exact Mass540.11
IUPAC Name3-[4-(4-cyclohexylphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]propan-1-ol;hydrobromide
SMILESBr.OCCCn1c(-c2ccc(C3CCCCC3)cc2)cs/c1=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H27F3N2OS.BrH/c26-25(27,28)21-8-4-9-22(16-21)29-24-30(14-5-15-31)23(17-32-24)20-12-10-19(11-13-20)18-6-2-1-3-7-18;/h4,8-13,16-18,31H,1-3,5-7,14-15H2;1H/b29-24-;
InChIKeyWLFYHMMQRJGVSW-PSVMXRHTSA-N
XLogP7.48
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.48
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[4-(4-cyclohexylphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]propan-1-ol;hydrobromide?
The IUPAC name of 3-[4-(4-cyclohexylphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]propan-1-ol;hydrobromide (CID 90484922) is 3-[4-(4-cyclohexylphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]propan-1-ol;hydrobromide.
What is the SMILES notation for 3-[4-(4-cyclohexylphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]propan-1-ol;hydrobromide?
The canonical SMILES for 3-[4-(4-cyclohexylphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]propan-1-ol;hydrobromide is Br.OCCCn1c(-c2ccc(C3CCCCC3)cc2)cs/c1=N\c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[4-(4-cyclohexylphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]propan-1-ol;hydrobromide?
The InChIKey is WLFYHMMQRJGVSW-PSVMXRHTSA-N. The full InChI is InChI=1S/C25H27F3N2OS.BrH/c26-25(27,28)21-8-4-9-22(16-21)29-24-30(14-5-15-31)23(17-32-24)20-12-10-19(11-13-20)18-6-2-1-3-7-18;/h4,8-13,16-18,31H,1-3,5-7,14-15H2;1H/b29-24-;.
What are the key properties of 3-[4-(4-cyclohexylphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]propan-1-ol;hydrobromide?
3-[4-(4-cyclohexylphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]propan-1-ol;hydrobromide has a molecular weight of 541.48 g/mol, XLogP of 7.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-cyclohexylphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]propan-1-ol;hydrobromide is sourced from PubChem (CID 90484922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).