1,1,1,3,3,3-hexafluoro-2-(4-isocyanatophenyl)propan-2-ol

C10H5F6NO2 — CID 169352073

IUPAC1,1,1,3,3,3-hexafluoro-2-(4-isocyanatophenyl)propan-2-ol
SMILESO=C=Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C10H5F6NO2/c11-9(12,13)8(19,10(14,15)16)6-1-3-7(4-2-6)17-5-18/h1-4,19H
InChIKeyMXMPXMJHPJPTFY-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.97
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoro-2-(4-isocyanatophenyl)propan-2-ol

1,1,1,3,3,3-hexafluoro-2-(4-isocyanatophenyl)propan-2-ol (PubChem CID 169352073) 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-(4-isocyanatophenyl)propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-(4-isocyanatophenyl)propan-2-ol
PubChem CID169352073
Molecular FormulaC10H5F6NO2
Molecular Weight285.14 g/mol
Exact Mass285.02
IUPAC Name1,1,1,3,3,3-hexafluoro-2-(4-isocyanatophenyl)propan-2-ol
SMILESO=C=Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C10H5F6NO2/c11-9(12,13)8(19,10(14,15)16)6-1-3-7(4-2-6)17-5-18/h1-4,19H
InChIKeyMXMPXMJHPJPTFY-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'}

Analyze 1,1,1,3,3,3-hexafluoro-2-(4-isocyanatophenyl)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,1,3,3,3-hexafluoro-2-(3-isocyanatophenyl)propan-2-ol
CID 169355812
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
1,4-bis[2-(4-isocyanatophenyl)propan-2-yl]benzene
CID 22677120
4-isocyanato-N-(trifluoromethyl)aniline
CID 162550953
CID 87058750
CID 87058750
1,1,1,3,3-pentafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]butan-2-ol
CID 156598959
4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzaldehyde
CID 46173586
1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;1-isocyanato-4-[2-(4-isocyanatophenyl)propan-2-yl]benzene
CID 19004851
(15N)isocyanatobenzene
CID 71309417
1,2-diisocyanatobenzene;1,4-diisocyanatobenzene
CID 160659088
4-isocyanato-N-(4-isocyanatophenyl)aniline
CID 15607500
2-[4-(aminomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 118395946

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-(4-isocyanatophenyl)propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-(4-isocyanatophenyl)propan-2-ol (CID 169352073) is 1,1,1,3,3,3-hexafluoro-2-(4-isocyanatophenyl)propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-(4-isocyanatophenyl)propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-(4-isocyanatophenyl)propan-2-ol is O=C=Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-(4-isocyanatophenyl)propan-2-ol?
The InChIKey is MXMPXMJHPJPTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F6NO2/c11-9(12,13)8(19,10(14,15)16)6-1-3-7(4-2-6)17-5-18/h1-4,19H.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-(4-isocyanatophenyl)propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-(4-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-(4-isocyanatophenyl)propan-2-ol is sourced from PubChem (CID 169352073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).