1,1,1-trifluoro-2-[4-(4-isocyanophenyl)phenyl]propan-2-ol

C16H12F3NO — CID 20824680

IUPAC1,1,1-trifluoro-2-[4-(4-isocyanophenyl)phenyl]propan-2-ol
SMILES[C-]#[N+]c1ccc(-c2ccc(C(C)(O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H12F3NO/c1-15(21,16(17,18)19)13-7-3-11(4-8-13)12-5-9-14(20-2)10-6-12/h3-10,21H,1H3
InChIKeyNHDURXFDTHSKAP-UHFFFAOYSA-N
MW291.27 g/mol
LogP4.67
Rot. Bonds2

About 1,1,1-trifluoro-2-[4-(4-isocyanophenyl)phenyl]propan-2-ol

1,1,1-trifluoro-2-[4-(4-isocyanophenyl)phenyl]propan-2-ol (PubChem CID 20824680) has the molecular formula C16H12F3NO and a molecular weight of 291.27 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[4-(4-isocyanophenyl)phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[4-(4-isocyanophenyl)phenyl]propan-2-ol
PubChem CID20824680
Molecular FormulaC16H12F3NO
Molecular Weight291.27 g/mol
Exact Mass291.09
IUPAC Name1,1,1-trifluoro-2-[4-(4-isocyanophenyl)phenyl]propan-2-ol
SMILES[C-]#[N+]c1ccc(-c2ccc(C(C)(O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H12F3NO/c1-15(21,16(17,18)19)13-7-3-11(4-8-13)12-5-9-14(20-2)10-6-12/h3-10,21H,1H3
InChIKeyNHDURXFDTHSKAP-UHFFFAOYSA-N
XLogP4.67
TPSA24.59 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 54.67
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-isocyanophenyl)phenyl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[4-(4-isocyanophenyl)phenyl]propan-2-ol (CID 20824680) is 1,1,1-trifluoro-2-[4-(4-isocyanophenyl)phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[4-(4-isocyanophenyl)phenyl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[4-(4-isocyanophenyl)phenyl]propan-2-ol is [C-]#[N+]c1ccc(-c2ccc(C(C)(O)C(F)(F)F)cc2)cc1.
What is the InChIKey of 1,1,1-trifluoro-2-[4-(4-isocyanophenyl)phenyl]propan-2-ol?
The InChIKey is NHDURXFDTHSKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO/c1-15(21,16(17,18)19)13-7-3-11(4-8-13)12-5-9-14(20-2)10-6-12/h3-10,21H,1H3.
What are the key properties of 1,1,1-trifluoro-2-[4-(4-isocyanophenyl)phenyl]propan-2-ol?
1,1,1-trifluoro-2-[4-(4-isocyanophenyl)phenyl]propan-2-ol has a molecular weight of 291.27 g/mol, XLogP of 4.67, 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-isocyanophenyl)phenyl]propan-2-ol is sourced from PubChem (CID 20824680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).