4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-enenitrile

C11H8F3NO — CID 170800244

IUPAC4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-enenitrile
SMILESN#CCC=Cc1cc(O)cc(C(F)(F)F)c1
InChIInChI=1S/C11H8F3NO/c12-11(13,14)9-5-8(3-1-2-4-15)6-10(16)7-9/h1,3,5-7,16H,2H2
InChIKeyCZBJQRBYFRMGGF-UHFFFAOYSA-N
MW227.18 g/mol
LogP3.34
Rot. Bonds2

About 4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-enenitrile

4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-enenitrile (PubChem CID 170800244) has the molecular formula C11H8F3NO and a molecular weight of 227.18 g/mol. Its IUPAC name is 4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-enenitrile.

Molecular Properties

Compound Name4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-enenitrile
PubChem CID170800244
Molecular FormulaC11H8F3NO
Molecular Weight227.18 g/mol
Exact Mass227.06
IUPAC Name4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-enenitrile
SMILESN#CCC=Cc1cc(O)cc(C(F)(F)F)c1
InChIInChI=1S/C11H8F3NO/c12-11(13,14)9-5-8(3-1-2-4-15)6-10(16)7-9/h1,3,5-7,16H,2H2
InChIKeyCZBJQRBYFRMGGF-UHFFFAOYSA-N
XLogP3.34
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-enenitrile 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

4-(3-fluoro-5-hydroxyphenyl)but-3-enenitrile
CID 170799259
4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-enenitrile
CID 170800501
ethyl 4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-enoate
CID 170796694
N-[3-[3-hydroxy-5-(trifluoromethyl)phenyl]prop-2-enyl]acetamide
CID 169466014
(Z)-4-[3,5-bis(trifluoromethyl)phenyl]but-3-en-1-ol
CID 118168632
4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enenitrile
CID 170800175
4-[3,5-difluoro-4-(hydroxymethyl)phenyl]but-3-enenitrile
CID 170800010
3,5-bis(trifluoromethyl)phenol;dichlorozirconium
CID 174355043
4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enenitrile
CID 170800585
4-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]but-3-enenitrile
CID 170800313
4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]but-3-enenitrile
CID 170800582
4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-en-1-ol
CID 170477050

Frequently Asked Questions

What is the IUPAC name of 4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-enenitrile?
The IUPAC name of 4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-enenitrile (CID 170800244) is 4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-enenitrile.
What is the SMILES notation for 4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-enenitrile?
The canonical SMILES for 4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-enenitrile is N#CCC=Cc1cc(O)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-enenitrile?
The InChIKey is CZBJQRBYFRMGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO/c12-11(13,14)9-5-8(3-1-2-4-15)6-10(16)7-9/h1,3,5-7,16H,2H2.
What are the key properties of 4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-enenitrile?
4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-enenitrile has a molecular weight of 227.18 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-enenitrile is sourced from PubChem (CID 170800244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).