3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanenitrile

C10H4F7N — CID 174986528

IUPAC3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanenitrile
SMILESN#CCCc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C10H4F7N/c11-6-4(2-1-3-18)7(12)9(14)5(8(6)13)10(15,16)17/h1-2H2
InChIKeyIAFOVKMAJNZZRU-UHFFFAOYSA-N
MW271.13 g/mol
LogP3.72
Rot. Bonds2

About 3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanenitrile

3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanenitrile (PubChem CID 174986528) has the molecular formula C10H4F7N and a molecular weight of 271.13 g/mol. Its IUPAC name is 3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanenitrile.

Molecular Properties

Compound Name3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanenitrile
PubChem CID174986528
Molecular FormulaC10H4F7N
Molecular Weight271.13 g/mol
Exact Mass271.02
IUPAC Name3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanenitrile
SMILESN#CCCc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C10H4F7N/c11-6-4(2-1-3-18)7(12)9(14)5(8(6)13)10(15,16)17/h1-2H2
InChIKeyIAFOVKMAJNZZRU-UHFFFAOYSA-N
XLogP3.72
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.13
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanenitrile?
The IUPAC name of 3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanenitrile (CID 174986528) is 3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanenitrile.
What is the SMILES notation for 3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanenitrile?
The canonical SMILES for 3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanenitrile is N#CCCc1c(F)c(F)c(C(F)(F)F)c(F)c1F.
What is the InChIKey of 3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanenitrile?
The InChIKey is IAFOVKMAJNZZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F7N/c11-6-4(2-1-3-18)7(12)9(14)5(8(6)13)10(15,16)17/h1-2H2.
What are the key properties of 3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanenitrile?
3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanenitrile has a molecular weight of 271.13 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanenitrile is sourced from PubChem (CID 174986528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).