1,1,1-trifluoro-2-[4-[4-isocyano-3-(trifluoromethyl)phenyl]phenyl]propan-2-ol

C17H11F6NO — CID 20824679

IUPAC1,1,1-trifluoro-2-[4-[4-isocyano-3-(trifluoromethyl)phenyl]phenyl]propan-2-ol
SMILES[C-]#[N+]c1ccc(-c2ccc(C(C)(O)C(F)(F)F)cc2)cc1C(F)(F)F
InChIInChI=1S/C17H11F6NO/c1-15(25,17(21,22)23)12-6-3-10(4-7-12)11-5-8-14(24-2)13(9-11)16(18,19)20/h3-9,25H,1H3
InChIKeyPPJDAQOXYATBCZ-UHFFFAOYSA-N
MW359.27 g/mol
LogP5.69
Rot. Bonds2

About 1,1,1-trifluoro-2-[4-[4-isocyano-3-(trifluoromethyl)phenyl]phenyl]propan-2-ol

1,1,1-trifluoro-2-[4-[4-isocyano-3-(trifluoromethyl)phenyl]phenyl]propan-2-ol (PubChem CID 20824679) has the molecular formula C17H11F6NO and a molecular weight of 359.27 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[4-[4-isocyano-3-(trifluoromethyl)phenyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[4-[4-isocyano-3-(trifluoromethyl)phenyl]phenyl]propan-2-ol
PubChem CID20824679
Molecular FormulaC17H11F6NO
Molecular Weight359.27 g/mol
Exact Mass359.07
IUPAC Name1,1,1-trifluoro-2-[4-[4-isocyano-3-(trifluoromethyl)phenyl]phenyl]propan-2-ol
SMILES[C-]#[N+]c1ccc(-c2ccc(C(C)(O)C(F)(F)F)cc2)cc1C(F)(F)F
InChIInChI=1S/C17H11F6NO/c1-15(25,17(21,22)23)12-6-3-10(4-7-12)11-5-8-14(24-2)13(9-11)16(18,19)20/h3-9,25H,1H3
InChIKeyPPJDAQOXYATBCZ-UHFFFAOYSA-N
XLogP5.69
TPSA24.59 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.27
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[4-[4-isocyano-3-(trifluoromethyl)phenyl]phenyl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[4-[4-isocyano-3-(trifluoromethyl)phenyl]phenyl]propan-2-ol (CID 20824679) is 1,1,1-trifluoro-2-[4-[4-isocyano-3-(trifluoromethyl)phenyl]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[4-[4-isocyano-3-(trifluoromethyl)phenyl]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[4-[4-isocyano-3-(trifluoromethyl)phenyl]phenyl]propan-2-ol is [C-]#[N+]c1ccc(-c2ccc(C(C)(O)C(F)(F)F)cc2)cc1C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-[4-[4-isocyano-3-(trifluoromethyl)phenyl]phenyl]propan-2-ol?
The InChIKey is PPJDAQOXYATBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F6NO/c1-15(25,17(21,22)23)12-6-3-10(4-7-12)11-5-8-14(24-2)13(9-11)16(18,19)20/h3-9,25H,1H3.
What are the key properties of 1,1,1-trifluoro-2-[4-[4-isocyano-3-(trifluoromethyl)phenyl]phenyl]propan-2-ol?
1,1,1-trifluoro-2-[4-[4-isocyano-3-(trifluoromethyl)phenyl]phenyl]propan-2-ol has a molecular weight of 359.27 g/mol, XLogP of 5.69, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[4-[4-isocyano-3-(trifluoromethyl)phenyl]phenyl]propan-2-ol is sourced from PubChem (CID 20824679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).