3-[2,6-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propanenitrile

C12H8Cl2F6N2O — CID 54146829

IUPAC3-[2,6-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propanenitrile
SMILESN#CCCNc1c(Cl)cc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIInChI=1S/C12H8Cl2F6N2O/c13-7-4-6(5-8(14)9(7)22-3-1-2-21)10(23,11(15,16)17)12(18,19)20/h4-5,22-23H,1,3H2
InChIKeyOEYQCBVPHRFBQQ-UHFFFAOYSA-N
MW381.10 g/mol
LogP4.63
Rot. Bonds4

About 3-[2,6-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propanenitrile

3-[2,6-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propanenitrile (PubChem CID 54146829) has the molecular formula C12H8Cl2F6N2O and a molecular weight of 381.10 g/mol. Its IUPAC name is 3-[2,6-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propanenitrile.

Molecular Properties

Compound Name3-[2,6-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propanenitrile
PubChem CID54146829
Molecular FormulaC12H8Cl2F6N2O
Molecular Weight381.10 g/mol
Exact Mass379.99
IUPAC Name3-[2,6-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propanenitrile
SMILESN#CCCNc1c(Cl)cc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIInChI=1S/C12H8Cl2F6N2O/c13-7-4-6(5-8(14)9(7)22-3-1-2-21)10(23,11(15,16)17)12(18,19)20/h4-5,22-23H,1,3H2
InChIKeyOEYQCBVPHRFBQQ-UHFFFAOYSA-N
XLogP4.63
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.10
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propanenitrile?
The IUPAC name of 3-[2,6-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propanenitrile (CID 54146829) is 3-[2,6-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propanenitrile.
What is the SMILES notation for 3-[2,6-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propanenitrile?
The canonical SMILES for 3-[2,6-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propanenitrile is N#CCCNc1c(Cl)cc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[2,6-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propanenitrile?
The InChIKey is OEYQCBVPHRFBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2F6N2O/c13-7-4-6(5-8(14)9(7)22-3-1-2-21)10(23,11(15,16)17)12(18,19)20/h4-5,22-23H,1,3H2.
What are the key properties of 3-[2,6-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propanenitrile?
3-[2,6-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propanenitrile has a molecular weight of 381.10 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propanenitrile is sourced from PubChem (CID 54146829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).