5-fluoro-N-(1H-imidazol-5-ylmethyl)-4-(2-iodoiodanuidylethyl)-2-methoxy-N-propan-2-ylaniline

C16H21FI2N3O- — CID 163463130

IUPAC5-fluoro-N-(1H-imidazol-5-ylmethyl)-4-(2-iodoiodanuidylethyl)-2-methoxy-N-propan-2-ylaniline
SMILESCOc1cc(CC[I-]I)c(F)cc1N(Cc1cnc[nH]1)C(C)C
InChIInChI=1S/C16H21FI2N3O/c1-11(2)22(9-13-8-20-10-21-13)15-7-14(17)12(4-5-19-18)6-16(15)23-3/h6-8,10-11H,4-5,9H2,1-3H3,(H,20,21)/q-1
InChIKeyTZHPLGIFYDTSHS-UHFFFAOYSA-N
MW544.17 g/mol
LogP0.95
Rot. Bonds8

About 5-fluoro-N-(1H-imidazol-5-ylmethyl)-4-(2-iodoiodanuidylethyl)-2-methoxy-N-propan-2-ylaniline

5-fluoro-N-(1H-imidazol-5-ylmethyl)-4-(2-iodoiodanuidylethyl)-2-methoxy-N-propan-2-ylaniline (PubChem CID 163463130) has the molecular formula C16H21FI2N3O- and a molecular weight of 544.17 g/mol. Its IUPAC name is 5-fluoro-N-(1H-imidazol-5-ylmethyl)-4-(2-iodoiodanuidylethyl)-2-methoxy-N-propan-2-ylaniline.

Molecular Properties

Compound Name5-fluoro-N-(1H-imidazol-5-ylmethyl)-4-(2-iodoiodanuidylethyl)-2-methoxy-N-propan-2-ylaniline
PubChem CID163463130
Molecular FormulaC16H21FI2N3O-
Molecular Weight544.17 g/mol
Exact Mass543.98
IUPAC Name5-fluoro-N-(1H-imidazol-5-ylmethyl)-4-(2-iodoiodanuidylethyl)-2-methoxy-N-propan-2-ylaniline
SMILESCOc1cc(CC[I-]I)c(F)cc1N(Cc1cnc[nH]1)C(C)C
InChIInChI=1S/C16H21FI2N3O/c1-11(2)22(9-13-8-20-10-21-13)15-7-14(17)12(4-5-19-18)6-16(15)23-3/h6-8,10-11H,4-5,9H2,1-3H3,(H,20,21)/q-1
InChIKeyTZHPLGIFYDTSHS-UHFFFAOYSA-N
XLogP0.95
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.17
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(1H-imidazol-5-ylmethyl)-4-(2-iodoiodanuidylethyl)-2-methoxy-N-propan-2-ylaniline?
The IUPAC name of 5-fluoro-N-(1H-imidazol-5-ylmethyl)-4-(2-iodoiodanuidylethyl)-2-methoxy-N-propan-2-ylaniline (CID 163463130) is 5-fluoro-N-(1H-imidazol-5-ylmethyl)-4-(2-iodoiodanuidylethyl)-2-methoxy-N-propan-2-ylaniline.
What is the SMILES notation for 5-fluoro-N-(1H-imidazol-5-ylmethyl)-4-(2-iodoiodanuidylethyl)-2-methoxy-N-propan-2-ylaniline?
The canonical SMILES for 5-fluoro-N-(1H-imidazol-5-ylmethyl)-4-(2-iodoiodanuidylethyl)-2-methoxy-N-propan-2-ylaniline is COc1cc(CC[I-]I)c(F)cc1N(Cc1cnc[nH]1)C(C)C.
What is the InChIKey of 5-fluoro-N-(1H-imidazol-5-ylmethyl)-4-(2-iodoiodanuidylethyl)-2-methoxy-N-propan-2-ylaniline?
The InChIKey is TZHPLGIFYDTSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FI2N3O/c1-11(2)22(9-13-8-20-10-21-13)15-7-14(17)12(4-5-19-18)6-16(15)23-3/h6-8,10-11H,4-5,9H2,1-3H3,(H,20,21)/q-1.
What are the key properties of 5-fluoro-N-(1H-imidazol-5-ylmethyl)-4-(2-iodoiodanuidylethyl)-2-methoxy-N-propan-2-ylaniline?
5-fluoro-N-(1H-imidazol-5-ylmethyl)-4-(2-iodoiodanuidylethyl)-2-methoxy-N-propan-2-ylaniline has a molecular weight of 544.17 g/mol, XLogP of 0.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(1H-imidazol-5-ylmethyl)-4-(2-iodoiodanuidylethyl)-2-methoxy-N-propan-2-ylaniline is sourced from PubChem (CID 163463130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).