2-[3-formyl-5-(trifluoromethyl)phenyl]acetonitrile

C10H6F3NO — CID 164915117

IUPAC2-[3-formyl-5-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CCc1cc(C=O)cc(C(F)(F)F)c1
InChIInChI=1S/C10H6F3NO/c11-10(12,13)9-4-7(1-2-14)3-8(5-9)6-15/h3-6H,1H2
InChIKeyQKDMOIBDNCUUKW-UHFFFAOYSA-N
MW213.16 g/mol
LogP2.58
Rot. Bonds2

About 2-[3-formyl-5-(trifluoromethyl)phenyl]acetonitrile

2-[3-formyl-5-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 164915117) has the molecular formula C10H6F3NO and a molecular weight of 213.16 g/mol. Its IUPAC name is 2-[3-formyl-5-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-formyl-5-(trifluoromethyl)phenyl]acetonitrile
PubChem CID164915117
Molecular FormulaC10H6F3NO
Molecular Weight213.16 g/mol
Exact Mass213.04
IUPAC Name2-[3-formyl-5-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CCc1cc(C=O)cc(C(F)(F)F)c1
InChIInChI=1S/C10H6F3NO/c11-10(12,13)9-4-7(1-2-14)3-8(5-9)6-15/h3-6H,1H2
InChIKeyQKDMOIBDNCUUKW-UHFFFAOYSA-N
XLogP2.58
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.16
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Cyanobenzaldehyde
CID 66042
3-(Trifluoromethyl)benzaldehyde
CID 67990
3-(3-Fluorophenyl)-3-oxopropanenitrile
CID 2758948
3-Acetylbenzonitrile
CID 80222
m-Formylbenzonitrile
CID 90670
2-Cyanobenzaldehyde
CID 101209
3,5-Bis(trifluoromethyl)benzaldehyde
CID 136247
3-(3-Methylphenyl)-3-oxopropanenitrile
CID 143105
3-(Trifluoromethyl)benzoylacetonitrile
CID 520304
p-Fluorobenzoylacetonitrile
CID 2783172
3-(2-Fluorophenyl)-3-oxopropanenitrile
CID 4962749
5-Formyl-1,3-benzenedicarbonitrile
CID 643202

Frequently Asked Questions

What is the IUPAC name of 2-[3-formyl-5-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-[3-formyl-5-(trifluoromethyl)phenyl]acetonitrile (CID 164915117) is 2-[3-formyl-5-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[3-formyl-5-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[3-formyl-5-(trifluoromethyl)phenyl]acetonitrile is N#CCc1cc(C=O)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-formyl-5-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is QKDMOIBDNCUUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO/c11-10(12,13)9-4-7(1-2-14)3-8(5-9)6-15/h3-6H,1H2.
What are the key properties of 2-[3-formyl-5-(trifluoromethyl)phenyl]acetonitrile?
2-[3-formyl-5-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 213.16 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-formyl-5-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 164915117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).