4-[2-(1,3-benzodioxol-5-yl)-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl]pyridine

C19H14F9NO2 — CID 162407719

IUPAC4-[2-(1,3-benzodioxol-5-yl)-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl]pyridine
SMILESCC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c1ccncc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H14F9NO2/c1-15(11-4-6-29-7-5-11,12-2-3-13-14(8-12)31-10-30-13)9-16(20,21)17(22,23)18(24,25)19(26,27)28/h2-8H,9-10H2,1H3
InChIKeySSDAYGHJTCWONI-UHFFFAOYSA-N
MW459.31 g/mol
LogP5.97
Rot. Bonds6

About 4-[2-(1,3-benzodioxol-5-yl)-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl]pyridine

4-[2-(1,3-benzodioxol-5-yl)-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl]pyridine (PubChem CID 162407719) has the molecular formula C19H14F9NO2 and a molecular weight of 459.31 g/mol. Its IUPAC name is 4-[2-(1,3-benzodioxol-5-yl)-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl]pyridine.

Molecular Properties

Compound Name4-[2-(1,3-benzodioxol-5-yl)-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl]pyridine
PubChem CID162407719
Molecular FormulaC19H14F9NO2
Molecular Weight459.31 g/mol
Exact Mass459.09
IUPAC Name4-[2-(1,3-benzodioxol-5-yl)-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl]pyridine
SMILESCC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c1ccncc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H14F9NO2/c1-15(11-4-6-29-7-5-11,12-2-3-13-14(8-12)31-10-30-13)9-16(20,21)17(22,23)18(24,25)19(26,27)28/h2-8H,9-10H2,1H3
InChIKeySSDAYGHJTCWONI-UHFFFAOYSA-N
XLogP5.97
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.31
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-(1,3-benzodioxol-5-yl)-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl]pyridine with MolForge

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Related Compounds

5-(1,1-difluoroethyl)-1,3-benzodioxole
CID 116841522
5-(1,1-difluoro-2,2-dimethylpropyl)-1,3-benzodioxole
CID 154618355
2-(1,3-benzodioxol-5-yl)-1-bromo-1,1-difluoropropan-2-ol
CID 107140483
3-(1,3-benzodioxol-5-yl)-3,3-difluoro-2,2-dimethylpropan-1-amine
CID 116839632
2-(1,3-benzodioxol-5-yl)propan-2-ol
CID 11819632
(2S)-2-amino-2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93471595
5-[cyclopropyl(difluoro)methyl]-1,3-benzodioxole
CID 116841652
(2R)-2-amino-2-(1,3-benzodioxol-5-yl)propanenitrile
CID 30116351
2-(1,3-benzodioxol-5-yl)-3-methylbutan-2-amine
CID 82283449
2-(1,3-benzodioxol-5-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine
CID 115261413
2-(1,3-benzodioxol-5-yl)-2-cyclopropylpropan-1-amine
CID 83837134
2-(1,3-benzodioxol-5-yl)-2-methylsulfanylpropanoic acid
CID 82236670

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl]pyridine?
The IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl]pyridine (CID 162407719) is 4-[2-(1,3-benzodioxol-5-yl)-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl]pyridine.
What is the SMILES notation for 4-[2-(1,3-benzodioxol-5-yl)-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl]pyridine?
The canonical SMILES for 4-[2-(1,3-benzodioxol-5-yl)-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl]pyridine is CC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c1ccncc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 4-[2-(1,3-benzodioxol-5-yl)-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl]pyridine?
The InChIKey is SSDAYGHJTCWONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F9NO2/c1-15(11-4-6-29-7-5-11,12-2-3-13-14(8-12)31-10-30-13)9-16(20,21)17(22,23)18(24,25)19(26,27)28/h2-8H,9-10H2,1H3.
What are the key properties of 4-[2-(1,3-benzodioxol-5-yl)-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl]pyridine?
4-[2-(1,3-benzodioxol-5-yl)-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl]pyridine has a molecular weight of 459.31 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzodioxol-5-yl)-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl]pyridine is sourced from PubChem (CID 162407719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).