4-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-ynenitrile

C11H5F4N — CID 170475304

IUPAC4-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-ynenitrile
SMILESN#CCC#Cc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C11H5F4N/c12-9-5-4-8(3-1-2-6-16)10(7-9)11(13,14)15/h4-5,7H,2H2
InChIKeyKOKDXEYPAZRMLF-UHFFFAOYSA-N
MW227.16 g/mol
LogP3.11
Rot. Bonds

About 4-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-ynenitrile

4-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-ynenitrile (PubChem CID 170475304) has the molecular formula C11H5F4N and a molecular weight of 227.16 g/mol. Its IUPAC name is 4-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-ynenitrile.

Molecular Properties

Compound Name4-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-ynenitrile
PubChem CID170475304
Molecular FormulaC11H5F4N
Molecular Weight227.16 g/mol
Exact Mass227.04
IUPAC Name4-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-ynenitrile
SMILESN#CCC#Cc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C11H5F4N/c12-9-5-4-8(3-1-2-6-16)10(7-9)11(13,14)15/h4-5,7H,2H2
InChIKeyKOKDXEYPAZRMLF-UHFFFAOYSA-N
XLogP3.11
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.16
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(trifluoromethyl)-3-pyridinyl]but-3-ynenitrile
CID 170475191
4-(4-amino-2-chloro-3-fluorophenyl)but-3-ynenitrile
CID 170474867
4-(2-amino-4-methylphenyl)but-3-ynenitrile
CID 170474526
3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-yn-1-ol
CID 169485374
4-(2-amino-3,5-difluorophenyl)but-3-ynenitrile
CID 170474860
4-(2,4,6-trifluorophenyl)but-3-ynenitrile
CID 170474610
4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzonitrile
CID 170465187
4-(2-amino-5-fluorophenoxy)-2-(trifluoromethyl)benzonitrile
CID 43363934
4-chloro-1-(4-chlorobut-1-ynyl)-2-(trifluoromethyl)benzene
CID 170468214
4-(2-aminophenyl)but-3-ynenitrile
CID 91875015
4-(2-fluoro-5-nitrophenyl)but-3-ynenitrile
CID 170475221
4-(4-amino-2-chlorophenyl)but-3-ynenitrile
CID 170474486

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-ynenitrile?
The IUPAC name of 4-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-ynenitrile (CID 170475304) is 4-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-ynenitrile.
What is the SMILES notation for 4-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-ynenitrile?
The canonical SMILES for 4-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-ynenitrile is N#CCC#Cc1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 4-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-ynenitrile?
The InChIKey is KOKDXEYPAZRMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F4N/c12-9-5-4-8(3-1-2-6-16)10(7-9)11(13,14)15/h4-5,7H,2H2.
What are the key properties of 4-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-ynenitrile?
4-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-ynenitrile has a molecular weight of 227.16 g/mol, XLogP of 3.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-ynenitrile is sourced from PubChem (CID 170475304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).