3-[4-(trifluoromethoxy)phenyl]prop-2-ynenitrile

C10H4F3NO — CID 116791032

IUPAC3-[4-(trifluoromethoxy)phenyl]prop-2-ynenitrile
SMILESN#CC#Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C10H4F3NO/c11-10(12,13)15-9-5-3-8(4-6-9)2-1-7-14/h3-6H
InChIKeyMCUVKLJMTIUXMK-UHFFFAOYSA-N
MW211.14 g/mol
LogP2.46
Rot. Bonds1

About 3-[4-(trifluoromethoxy)phenyl]prop-2-ynenitrile

3-[4-(trifluoromethoxy)phenyl]prop-2-ynenitrile (PubChem CID 116791032) has the molecular formula C10H4F3NO and a molecular weight of 211.14 g/mol. Its IUPAC name is 3-[4-(trifluoromethoxy)phenyl]prop-2-ynenitrile.

Molecular Properties

Compound Name3-[4-(trifluoromethoxy)phenyl]prop-2-ynenitrile
PubChem CID116791032
Molecular FormulaC10H4F3NO
Molecular Weight211.14 g/mol
Exact Mass211.02
IUPAC Name3-[4-(trifluoromethoxy)phenyl]prop-2-ynenitrile
SMILESN#CC#Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C10H4F3NO/c11-10(12,13)15-9-5-3-8(4-6-9)2-1-7-14/h3-6H
InChIKeyMCUVKLJMTIUXMK-UHFFFAOYSA-N
XLogP2.46
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.14
LogP ≤ 52.46
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

3-[3,5-difluoro-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]prop-2-ynenitrile
CID 176750994
4-[4-(trifluoromethoxy)phenyl]but-3-ynenitrile
CID 170475373
1-[(E)-1,2-difluoropent-1-enyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 22991314
1-methoxy-4-[5-[4-(trifluoromethoxy)phenyl]penta-1,4-diynyl]benzene
CID 144581648
[2-methyl-4-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]phenyl] thiocyanate
CID 155260926
1-(trifluoromethoxy)-4-[[4-(trifluoromethoxy)phenyl]disulfanyl]benzene
CID 86088132
CID 171063269
CID 171063269
2-methyl-6-[4-(trifluoromethoxy)phenyl]hex-5-yn-2-ol
CID 69465122
4-[(E)-C-[4-(trifluoromethoxy)phenyl]carbonohydrazonoyl]benzonitrile
CID 118578762
[2-methyl-4-[3-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]phenyl] thiocyanate
CID 155260675
4-[chloro(difluoro)methoxy]benzonitrile
CID 13315043
1-[4-(trifluoromethoxy)phenyl]hex-1-yn-3-amine
CID 106226249

Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethoxy)phenyl]prop-2-ynenitrile?
The IUPAC name of 3-[4-(trifluoromethoxy)phenyl]prop-2-ynenitrile (CID 116791032) is 3-[4-(trifluoromethoxy)phenyl]prop-2-ynenitrile.
What is the SMILES notation for 3-[4-(trifluoromethoxy)phenyl]prop-2-ynenitrile?
The canonical SMILES for 3-[4-(trifluoromethoxy)phenyl]prop-2-ynenitrile is N#CC#Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-[4-(trifluoromethoxy)phenyl]prop-2-ynenitrile?
The InChIKey is MCUVKLJMTIUXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F3NO/c11-10(12,13)15-9-5-3-8(4-6-9)2-1-7-14/h3-6H.
What are the key properties of 3-[4-(trifluoromethoxy)phenyl]prop-2-ynenitrile?
3-[4-(trifluoromethoxy)phenyl]prop-2-ynenitrile has a molecular weight of 211.14 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethoxy)phenyl]prop-2-ynenitrile is sourced from PubChem (CID 116791032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).