2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[4-(trifluoromethyl)phenyl]methylselanyl]propan-2-ol

C19H16F5N3OSe — CID 171345582

IUPAC2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[4-(trifluoromethyl)phenyl]methylselanyl]propan-2-ol
SMILESOC(C[Se]Cc1ccc(C(F)(F)F)cc1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C19H16F5N3OSe/c20-15-5-6-16(17(21)7-15)18(28,9-27-12-25-11-26-27)10-29-8-13-1-3-14(4-2-13)19(22,23)24/h1-7,11-12,28H,8-10H2
InChIKeyDFNFMXQIRVYTQM-UHFFFAOYSA-N
MW476.31 g/mol
LogP3.79
Rot. Bonds7

About 2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[4-(trifluoromethyl)phenyl]methylselanyl]propan-2-ol

2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[4-(trifluoromethyl)phenyl]methylselanyl]propan-2-ol (PubChem CID 171345582) has the molecular formula C19H16F5N3OSe and a molecular weight of 476.31 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[4-(trifluoromethyl)phenyl]methylselanyl]propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[4-(trifluoromethyl)phenyl]methylselanyl]propan-2-ol
PubChem CID171345582
Molecular FormulaC19H16F5N3OSe
Molecular Weight476.31 g/mol
Exact Mass477.04
IUPAC Name2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[4-(trifluoromethyl)phenyl]methylselanyl]propan-2-ol
SMILESOC(C[Se]Cc1ccc(C(F)(F)F)cc1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C19H16F5N3OSe/c20-15-5-6-16(17(21)7-15)18(28,9-27-12-25-11-26-27)10-29-8-13-1-3-14(4-2-13)19(22,23)24/h1-7,11-12,28H,8-10H2
InChIKeyDFNFMXQIRVYTQM-UHFFFAOYSA-N
XLogP3.79
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.31
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[4-(trifluoromethyl)phenyl]methylselanyl]propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[4-(trifluoromethyl)phenyl]methylselanyl]propan-2-ol (CID 171345582) is 2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[4-(trifluoromethyl)phenyl]methylselanyl]propan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[4-(trifluoromethyl)phenyl]methylselanyl]propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[4-(trifluoromethyl)phenyl]methylselanyl]propan-2-ol is OC(C[Se]Cc1ccc(C(F)(F)F)cc1)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[4-(trifluoromethyl)phenyl]methylselanyl]propan-2-ol?
The InChIKey is DFNFMXQIRVYTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F5N3OSe/c20-15-5-6-16(17(21)7-15)18(28,9-27-12-25-11-26-27)10-29-8-13-1-3-14(4-2-13)19(22,23)24/h1-7,11-12,28H,8-10H2.
What are the key properties of 2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[4-(trifluoromethyl)phenyl]methylselanyl]propan-2-ol?
2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[4-(trifluoromethyl)phenyl]methylselanyl]propan-2-ol has a molecular weight of 476.31 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[4-(trifluoromethyl)phenyl]methylselanyl]propan-2-ol is sourced from PubChem (CID 171345582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).