4-[2-(3,3,3-trifluoropropoxy)acetyl]benzonitrile

C12H10F3NO2 — CID 82956291

IUPAC4-[2-(3,3,3-trifluoropropoxy)acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)COCCC(F)(F)F)cc1
InChIInChI=1S/C12H10F3NO2/c13-12(14,15)5-6-18-8-11(17)10-3-1-9(7-16)2-4-10/h1-4H,5-6,8H2
InChIKeyMHVUBECUAGQWGZ-UHFFFAOYSA-N
MW257.21 g/mol
LogP2.71
Rot. Bonds5

About 4-[2-(3,3,3-trifluoropropoxy)acetyl]benzonitrile

4-[2-(3,3,3-trifluoropropoxy)acetyl]benzonitrile (PubChem CID 82956291) has the molecular formula C12H10F3NO2 and a molecular weight of 257.21 g/mol. Its IUPAC name is 4-[2-(3,3,3-trifluoropropoxy)acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(3,3,3-trifluoropropoxy)acetyl]benzonitrile
PubChem CID82956291
Molecular FormulaC12H10F3NO2
Molecular Weight257.21 g/mol
Exact Mass257.07
IUPAC Name4-[2-(3,3,3-trifluoropropoxy)acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)COCCC(F)(F)F)cc1
InChIInChI=1S/C12H10F3NO2/c13-12(14,15)5-6-18-8-11(17)10-3-1-9(7-16)2-4-10/h1-4H,5-6,8H2
InChIKeyMHVUBECUAGQWGZ-UHFFFAOYSA-N
XLogP2.71
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 43800326
4-[2-[(4-chlorophenyl)methoxy]acetyl]benzonitrile
CID 65126529
1-(2,4-dimethylphenyl)-2-(3,3,3-trifluoropropoxy)ethanone
CID 82956283
4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile
CID 143092432
4-[2-(oxan-2-ylmethoxy)acetyl]benzonitrile
CID 43798900
4-(5,5-dimethylhexanoyl)benzonitrile
CID 157255786
4-[2-(3,4-difluorophenoxy)acetyl]benzonitrile
CID 43612525
[2-(4-chlorophenyl)-2-oxoethyl] 4-cyanobenzoate
CID 4576345
4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzonitrile
CID 24723939
4-[2-(1-ethoxypropan-2-yloxy)acetyl]benzonitrile
CID 103489296

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,3,3-trifluoropropoxy)acetyl]benzonitrile?
The IUPAC name of 4-[2-(3,3,3-trifluoropropoxy)acetyl]benzonitrile (CID 82956291) is 4-[2-(3,3,3-trifluoropropoxy)acetyl]benzonitrile.
What is the SMILES notation for 4-[2-(3,3,3-trifluoropropoxy)acetyl]benzonitrile?
The canonical SMILES for 4-[2-(3,3,3-trifluoropropoxy)acetyl]benzonitrile is N#Cc1ccc(C(=O)COCCC(F)(F)F)cc1.
What is the InChIKey of 4-[2-(3,3,3-trifluoropropoxy)acetyl]benzonitrile?
The InChIKey is MHVUBECUAGQWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO2/c13-12(14,15)5-6-18-8-11(17)10-3-1-9(7-16)2-4-10/h1-4H,5-6,8H2.
What are the key properties of 4-[2-(3,3,3-trifluoropropoxy)acetyl]benzonitrile?
4-[2-(3,3,3-trifluoropropoxy)acetyl]benzonitrile has a molecular weight of 257.21 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,3,3-trifluoropropoxy)acetyl]benzonitrile is sourced from PubChem (CID 82956291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).