2-[2-amino-5-[[4-amino-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-iodophenyl]methyl]-4-iodophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C19H12F12I2N2O2 — CID 90195786

IUPAC2-[2-amino-5-[[4-amino-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-iodophenyl]methyl]-4-iodophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESNc1cc(I)c(Cc2cc(C(O)(C(F)(F)F)C(F)(F)F)c(N)cc2I)cc1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H12F12I2N2O2/c20-16(21,22)14(36,17(23,24)25)8-2-6(10(32)4-12(8)34)1-7-3-9(13(35)5-11(7)33)15(37,18(26,27)28)19(29,30)31/h2-5,36-37H,1,34-35H2
InChIKeyCEOCZNMBPUCAKE-UHFFFAOYSA-N
MW782.10 g/mol
LogP6.28
Rot. Bonds4

About 2-[2-amino-5-[[4-amino-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-iodophenyl]methyl]-4-iodophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[2-amino-5-[[4-amino-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-iodophenyl]methyl]-4-iodophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 90195786) has the molecular formula C19H12F12I2N2O2 and a molecular weight of 782.10 g/mol. Its IUPAC name is 2-[2-amino-5-[[4-amino-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-iodophenyl]methyl]-4-iodophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[2-amino-5-[[4-amino-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-iodophenyl]methyl]-4-iodophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID90195786
Molecular FormulaC19H12F12I2N2O2
Molecular Weight782.10 g/mol
Exact Mass781.88
IUPAC Name2-[2-amino-5-[[4-amino-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-iodophenyl]methyl]-4-iodophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESNc1cc(I)c(Cc2cc(C(O)(C(F)(F)F)C(F)(F)F)c(N)cc2I)cc1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H12F12I2N2O2/c20-16(21,22)14(36,17(23,24)25)8-2-6(10(32)4-12(8)34)1-7-3-9(13(35)5-11(7)33)15(37,18(26,27)28)19(29,30)31/h2-5,36-37H,1,34-35H2
InChIKeyCEOCZNMBPUCAKE-UHFFFAOYSA-N
XLogP6.28
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.10
LogP ≤ 56.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(3,6-diaminoanthracen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 87435064
2-[4,5-diamino-8-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 87435160
2-[2,3-diamino-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 59552294
2-(2,7-diaminophenanthren-3-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 87434844
2-(2-amino-4-propan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 76847626
2-(3,8-diaminoanthracen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 87435007
2-[3,6-diamino-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthren-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 87435130
2-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetic acid;hydrochloride
CID 88650490
1,1,1,3,3,3-hexafluoro-2-(4-iodonaphthalen-1-yl)propan-2-ol
CID 122541366
2-amino-3-[5-fluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]propanoic acid
CID 178095923
1-(bromomethyl)-2-iodo-4,5-bis(trifluoromethyl)benzene
CID 134638408
[2-amino-4,5-bis(trifluoromethyl)phenyl]methanol
CID 119022514

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[[4-amino-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-iodophenyl]methyl]-4-iodophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[2-amino-5-[[4-amino-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-iodophenyl]methyl]-4-iodophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 90195786) is 2-[2-amino-5-[[4-amino-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-iodophenyl]methyl]-4-iodophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[2-amino-5-[[4-amino-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-iodophenyl]methyl]-4-iodophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[2-amino-5-[[4-amino-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-iodophenyl]methyl]-4-iodophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is Nc1cc(I)c(Cc2cc(C(O)(C(F)(F)F)C(F)(F)F)c(N)cc2I)cc1C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[2-amino-5-[[4-amino-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-iodophenyl]methyl]-4-iodophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is CEOCZNMBPUCAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F12I2N2O2/c20-16(21,22)14(36,17(23,24)25)8-2-6(10(32)4-12(8)34)1-7-3-9(13(35)5-11(7)33)15(37,18(26,27)28)19(29,30)31/h2-5,36-37H,1,34-35H2.
What are the key properties of 2-[2-amino-5-[[4-amino-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-iodophenyl]methyl]-4-iodophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[2-amino-5-[[4-amino-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-iodophenyl]methyl]-4-iodophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 782.10 g/mol, XLogP of 6.28, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[[4-amino-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-iodophenyl]methyl]-4-iodophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 90195786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).