2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol

C19H19F2IN4O — CID 11641580

IUPAC2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCN(Cc1ccc(I)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C19H19F2IN4O/c1-25(9-14-2-5-16(22)6-3-14)10-19(27,11-26-13-23-12-24-26)17-7-4-15(20)8-18(17)21/h2-8,12-13,27H,9-11H2,1H3
InChIKeyVDBLUAHBFVLQSJ-UHFFFAOYSA-N
MW484.29 g/mol
LogP3.18
Rot. Bonds7

About 2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol

2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 11641580) has the molecular formula C19H19F2IN4O and a molecular weight of 484.29 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID11641580
Molecular FormulaC19H19F2IN4O
Molecular Weight484.29 g/mol
Exact Mass484.06
IUPAC Name2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCN(Cc1ccc(I)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C19H19F2IN4O/c1-25(9-14-2-5-16(22)6-3-14)10-19(27,11-26-13-23-12-24-26)17-7-4-15(20)8-18(17)21/h2-8,12-13,27H,9-11H2,1H3
InChIKeyVDBLUAHBFVLQSJ-UHFFFAOYSA-N
XLogP3.18
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.29
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 11641580) is 2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol is CN(Cc1ccc(I)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is VDBLUAHBFVLQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2IN4O/c1-25(9-14-2-5-16(22)6-3-14)10-19(27,11-26-13-23-12-24-26)17-7-4-15(20)8-18(17)21/h2-8,12-13,27H,9-11H2,1H3.
What are the key properties of 2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 484.29 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 11641580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).