(3S)-4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(1-methylimidazol-2-yl)butanenitrile

C9H8F3N3O — CID 40797987

IUPAC(3S)-4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(1-methylimidazol-2-yl)butanenitrile
SMILESC=C(C#N)[C@](O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C9H8F3N3O/c1-6(5-13)8(16,9(10,11)12)7-14-3-4-15(7)2/h3-4,16H,1H2,2H3/t8-/m0/s1
InChIKeyUEJLSDHZGOZSHN-QMMMGPOBSA-N
MW231.18 g/mol
LogP1.25
Rot. Bonds2

About (3S)-4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(1-methylimidazol-2-yl)butanenitrile

(3S)-4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(1-methylimidazol-2-yl)butanenitrile (PubChem CID 40797987) has the molecular formula C9H8F3N3O and a molecular weight of 231.18 g/mol. Its IUPAC name is (3S)-4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(1-methylimidazol-2-yl)butanenitrile.

Molecular Properties

Compound Name(3S)-4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(1-methylimidazol-2-yl)butanenitrile
PubChem CID40797987
Molecular FormulaC9H8F3N3O
Molecular Weight231.18 g/mol
Exact Mass231.06
IUPAC Name(3S)-4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(1-methylimidazol-2-yl)butanenitrile
SMILESC=C(C#N)[C@](O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C9H8F3N3O/c1-6(5-13)8(16,9(10,11)12)7-14-3-4-15(7)2/h3-4,16H,1H2,2H3/t8-/m0/s1
InChIKeyUEJLSDHZGOZSHN-QMMMGPOBSA-N
XLogP1.25
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.18
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(1-methylimidazol-2-yl)butanenitrile?
The IUPAC name of (3S)-4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(1-methylimidazol-2-yl)butanenitrile (CID 40797987) is (3S)-4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(1-methylimidazol-2-yl)butanenitrile.
What is the SMILES notation for (3S)-4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(1-methylimidazol-2-yl)butanenitrile?
The canonical SMILES for (3S)-4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(1-methylimidazol-2-yl)butanenitrile is C=C(C#N)[C@](O)(c1nccn1C)C(F)(F)F.
What is the InChIKey of (3S)-4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(1-methylimidazol-2-yl)butanenitrile?
The InChIKey is UEJLSDHZGOZSHN-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H8F3N3O/c1-6(5-13)8(16,9(10,11)12)7-14-3-4-15(7)2/h3-4,16H,1H2,2H3/t8-/m0/s1.
What are the key properties of (3S)-4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(1-methylimidazol-2-yl)butanenitrile?
(3S)-4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(1-methylimidazol-2-yl)butanenitrile has a molecular weight of 231.18 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(1-methylimidazol-2-yl)butanenitrile is sourced from PubChem (CID 40797987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).