2,2,2-trifluoro-1-(4-fluoro-3-isocyanophenyl)ethanol

C9H5F4NO — CID 58548714

IUPAC2,2,2-trifluoro-1-(4-fluoro-3-isocyanophenyl)ethanol
SMILES[C-]#[N+]c1cc(C(O)C(F)(F)F)ccc1F
InChIInChI=1S/C9H5F4NO/c1-14-7-4-5(2-3-6(7)10)8(15)9(11,12)13/h2-4,8,15H
InChIKeyMVDREPGCMQVIGH-UHFFFAOYSA-N
MW219.14 g/mol
LogP2.97
Rot. Bonds1

About 2,2,2-trifluoro-1-(4-fluoro-3-isocyanophenyl)ethanol

2,2,2-trifluoro-1-(4-fluoro-3-isocyanophenyl)ethanol (PubChem CID 58548714) has the molecular formula C9H5F4NO and a molecular weight of 219.14 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(4-fluoro-3-isocyanophenyl)ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(4-fluoro-3-isocyanophenyl)ethanol
PubChem CID58548714
Molecular FormulaC9H5F4NO
Molecular Weight219.14 g/mol
Exact Mass219.03
IUPAC Name2,2,2-trifluoro-1-(4-fluoro-3-isocyanophenyl)ethanol
SMILES[C-]#[N+]c1cc(C(O)C(F)(F)F)ccc1F
InChIInChI=1S/C9H5F4NO/c1-14-7-4-5(2-3-6(7)10)8(15)9(11,12)13/h2-4,8,15H
InChIKeyMVDREPGCMQVIGH-UHFFFAOYSA-N
XLogP2.97
TPSA24.59 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.14
LogP ≤ 52.97
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 2,2,2-trifluoro-1-(4-fluoro-3-isocyanophenyl)ethanol?
The IUPAC name of 2,2,2-trifluoro-1-(4-fluoro-3-isocyanophenyl)ethanol (CID 58548714) is 2,2,2-trifluoro-1-(4-fluoro-3-isocyanophenyl)ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-(4-fluoro-3-isocyanophenyl)ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-(4-fluoro-3-isocyanophenyl)ethanol is [C-]#[N+]c1cc(C(O)C(F)(F)F)ccc1F.
What is the InChIKey of 2,2,2-trifluoro-1-(4-fluoro-3-isocyanophenyl)ethanol?
The InChIKey is MVDREPGCMQVIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F4NO/c1-14-7-4-5(2-3-6(7)10)8(15)9(11,12)13/h2-4,8,15H.
What are the key properties of 2,2,2-trifluoro-1-(4-fluoro-3-isocyanophenyl)ethanol?
2,2,2-trifluoro-1-(4-fluoro-3-isocyanophenyl)ethanol has a molecular weight of 219.14 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(4-fluoro-3-isocyanophenyl)ethanol is sourced from PubChem (CID 58548714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).