[cyano(phenyl)methyl] 2,2,3,3,4,4,4-heptafluorobutanoate

C12H6F7NO2 — CID 90903060

IUPAC[cyano(phenyl)methyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESN#CC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H6F7NO2/c13-10(14,11(15,16)12(17,18)19)9(21)22-8(6-20)7-4-2-1-3-5-7/h1-5,8H
InChIKeyYUTWZECVBWFQSJ-UHFFFAOYSA-N
MW329.17 g/mol
LogP3.63
Rot. Bonds4

About [cyano(phenyl)methyl] 2,2,3,3,4,4,4-heptafluorobutanoate

[cyano(phenyl)methyl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 90903060) has the molecular formula C12H6F7NO2 and a molecular weight of 329.17 g/mol. Its IUPAC name is [cyano(phenyl)methyl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[cyano(phenyl)methyl] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID90903060
Molecular FormulaC12H6F7NO2
Molecular Weight329.17 g/mol
Exact Mass329.03
IUPAC Name[cyano(phenyl)methyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESN#CC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H6F7NO2/c13-10(14,11(15,16)12(17,18)19)9(21)22-8(6-20)7-4-2-1-3-5-7/h1-5,8H
InChIKeyYUTWZECVBWFQSJ-UHFFFAOYSA-N
XLogP3.63
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(R)-cyano(phenyl)methyl] benzoate
CID 12617356
[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-phenylpropyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 620288
[(3-chlorophenyl)-phenylmethyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 101487808
[cyano(phenyl)methoxy]methanedithioic acid
CID 87730336
2-[cyano(phenyl)methoxy]-2-phenoxyacetic acid
CID 70080911
[(R)-cyano-(4-methylphenyl)methyl] (2R)-2-methoxy-2-phenylacetate
CID 102182407
[cyano(phenyl)methyl] 2,2-dimethyl-3-(2,3,3-trichloro-3-fluoroprop-1-enyl)cyclopropane-1-carboxylate
CID 88784729
2-[hydroxy(phenyl)methoxy]-2-phenylacetonitrile
CID 70797697
2-(3-hydroxybutan-2-yloxy)-2-phenylacetonitrile
CID 85303765
2,2,3,3,4,4,4-heptafluoro-N-(2-hydroxy-2-phenylethyl)butanamide
CID 3253809
[(R)-cyano-(3-fluorophenyl)methyl] acetate
CID 14451527
[iodo(phenyl)methyl] 2,2,2-trifluoroacetate
CID 69442009

Frequently Asked Questions

What is the IUPAC name of [cyano(phenyl)methyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [cyano(phenyl)methyl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 90903060) is [cyano(phenyl)methyl] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [cyano(phenyl)methyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [cyano(phenyl)methyl] 2,2,3,3,4,4,4-heptafluorobutanoate is N#CC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1.
What is the InChIKey of [cyano(phenyl)methyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is YUTWZECVBWFQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F7NO2/c13-10(14,11(15,16)12(17,18)19)9(21)22-8(6-20)7-4-2-1-3-5-7/h1-5,8H.
What are the key properties of [cyano(phenyl)methyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
[cyano(phenyl)methyl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 329.17 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano(phenyl)methyl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 90903060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).