1,1,1,3,3,3-hexafluoro-2-(3-isocyanatophenyl)propan-2-ol

C10H5F6NO2 — CID 169355812

IUPAC1,1,1,3,3,3-hexafluoro-2-(3-isocyanatophenyl)propan-2-ol
SMILESO=C=Nc1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C10H5F6NO2/c11-9(12,13)8(19,10(14,15)16)6-2-1-3-7(4-6)17-5-18/h1-4,19H
InChIKeyGTHXZOGEORWPDS-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.97
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoro-2-(3-isocyanatophenyl)propan-2-ol

1,1,1,3,3,3-hexafluoro-2-(3-isocyanatophenyl)propan-2-ol (PubChem CID 169355812) has the molecular formula C10H5F6NO2 and a molecular weight of 285.14 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-(3-isocyanatophenyl)propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-(3-isocyanatophenyl)propan-2-ol
PubChem CID169355812
Molecular FormulaC10H5F6NO2
Molecular Weight285.14 g/mol
Exact Mass285.02
IUPAC Name1,1,1,3,3,3-hexafluoro-2-(3-isocyanatophenyl)propan-2-ol
SMILESO=C=Nc1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C10H5F6NO2/c11-9(12,13)8(19,10(14,15)16)6-2-1-3-7(4-6)17-5-18/h1-4,19H
InChIKeyGTHXZOGEORWPDS-UHFFFAOYSA-N
XLogP2.97
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1,1,1,3,3,3-hexafluoro-2-(4-isocyanatophenyl)propan-2-ol
CID 169352073
1-tert-butyl-3-isocyanatobenzene
CID 22311124
1,3-bis[2-(3-isocyanatophenyl)propan-2-yl]benzene
CID 87488596
2-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 14384432
1,1,1,3,3,3-hexafluoro-2-(3-phenylphenyl)propan-2-ol
CID 151590259
1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol;bis(prop-2-enoic acid)
CID 86739459
(3-isocyanatophenyl)-phenyldiazene
CID 44721094
4-(3-isocyanatophenyl)-2-methylbut-3-yn-2-ol
CID 169352796
1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol;bis(2-methylprop-2-enoic acid)
CID 87392148
3-isocyanatobenzonitrile
CID 2733315
(15N)isocyanatobenzene
CID 71309417
1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol
CID 631065

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-(3-isocyanatophenyl)propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-(3-isocyanatophenyl)propan-2-ol (CID 169355812) is 1,1,1,3,3,3-hexafluoro-2-(3-isocyanatophenyl)propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-(3-isocyanatophenyl)propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-(3-isocyanatophenyl)propan-2-ol is O=C=Nc1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-(3-isocyanatophenyl)propan-2-ol?
The InChIKey is GTHXZOGEORWPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F6NO2/c11-9(12,13)8(19,10(14,15)16)6-2-1-3-7(4-6)17-5-18/h1-4,19H.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-(3-isocyanatophenyl)propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-(3-isocyanatophenyl)propan-2-ol has a molecular weight of 285.14 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-(3-isocyanatophenyl)propan-2-ol is sourced from PubChem (CID 169355812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).