4-[4-(trifluoromethoxy)phenyl]but-3-ynenitrile

C11H6F3NO — CID 170475373

IUPAC4-[4-(trifluoromethoxy)phenyl]but-3-ynenitrile
SMILESN#CCC#Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H6F3NO/c12-11(13,14)16-10-6-4-9(5-7-10)3-1-2-8-15/h4-7H,2H2
InChIKeyXUMBPYJMBRCGHY-UHFFFAOYSA-N
MW225.17 g/mol
LogP2.85
Rot. Bonds1

About 4-[4-(trifluoromethoxy)phenyl]but-3-ynenitrile

4-[4-(trifluoromethoxy)phenyl]but-3-ynenitrile (PubChem CID 170475373) has the molecular formula C11H6F3NO and a molecular weight of 225.17 g/mol. Its IUPAC name is 4-[4-(trifluoromethoxy)phenyl]but-3-ynenitrile.

Molecular Properties

Compound Name4-[4-(trifluoromethoxy)phenyl]but-3-ynenitrile
PubChem CID170475373
Molecular FormulaC11H6F3NO
Molecular Weight225.17 g/mol
Exact Mass225.04
IUPAC Name4-[4-(trifluoromethoxy)phenyl]but-3-ynenitrile
SMILESN#CCC#Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H6F3NO/c12-11(13,14)16-10-6-4-9(5-7-10)3-1-2-8-15/h4-7H,2H2
InChIKeyXUMBPYJMBRCGHY-UHFFFAOYSA-N
XLogP2.85
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-ynenitrile
CID 170475377
1-methoxy-4-[5-[4-(trifluoromethoxy)phenyl]penta-1,4-diynyl]benzene
CID 144581648
3-[4-(trifluoromethoxy)phenyl]prop-2-ynenitrile
CID 116791032
4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-ynenitrile
CID 170475712
2-methyl-6-[4-(trifluoromethoxy)phenyl]hex-5-yn-2-ol
CID 69465122
CID 171063269
CID 171063269
4-(4-tert-butylphenyl)but-3-ynenitrile
CID 170475038
N-(3-phenylprop-2-ynyl)-4-(trifluoromethoxy)aniline
CID 62339511
N-[3-(4-methoxyphenyl)prop-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 90553121
3-[3,5-difluoro-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]prop-2-ynenitrile
CID 176750994
1-[(E)-1,2-difluoropent-1-enyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 22991314
4-[(E)-C-[4-(trifluoromethoxy)phenyl]carbonohydrazonoyl]benzonitrile
CID 118578762

Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethoxy)phenyl]but-3-ynenitrile?
The IUPAC name of 4-[4-(trifluoromethoxy)phenyl]but-3-ynenitrile (CID 170475373) is 4-[4-(trifluoromethoxy)phenyl]but-3-ynenitrile.
What is the SMILES notation for 4-[4-(trifluoromethoxy)phenyl]but-3-ynenitrile?
The canonical SMILES for 4-[4-(trifluoromethoxy)phenyl]but-3-ynenitrile is N#CCC#Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-[4-(trifluoromethoxy)phenyl]but-3-ynenitrile?
The InChIKey is XUMBPYJMBRCGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3NO/c12-11(13,14)16-10-6-4-9(5-7-10)3-1-2-8-15/h4-7H,2H2.
What are the key properties of 4-[4-(trifluoromethoxy)phenyl]but-3-ynenitrile?
4-[4-(trifluoromethoxy)phenyl]but-3-ynenitrile has a molecular weight of 225.17 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethoxy)phenyl]but-3-ynenitrile is sourced from PubChem (CID 170475373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).