[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butoxy]-triethylsilane

C22H27ClF5NOSi — CID 159482934

IUPAC[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butoxy]-triethylsilane
SMILESCC[Si](CC)(CC)OC(CCCc1cc(F)cc(F)c1)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C22H27ClF5NOSi/c1-4-31(5-2,6-3)30-20(9-7-8-15-10-17(24)13-18(25)11-15)21-19(23)12-16(14-29-21)22(26,27)28/h10-14,20H,4-9H2,1-3H3
InChIKeyCMQCAPQAAPUAKD-UHFFFAOYSA-N
MW479.99 g/mol
LogP8.12
Rot. Bonds10

About [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butoxy]-triethylsilane

[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butoxy]-triethylsilane (PubChem CID 159482934) has the molecular formula C22H27ClF5NOSi and a molecular weight of 479.99 g/mol. Its IUPAC name is [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butoxy]-triethylsilane.

Molecular Properties

Compound Name[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butoxy]-triethylsilane
PubChem CID159482934
Molecular FormulaC22H27ClF5NOSi
Molecular Weight479.99 g/mol
Exact Mass479.15
IUPAC Name[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butoxy]-triethylsilane
SMILESCC[Si](CC)(CC)OC(CCCc1cc(F)cc(F)c1)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C22H27ClF5NOSi/c1-4-31(5-2,6-3)30-20(9-7-8-15-10-17(24)13-18(25)11-15)21-19(23)12-16(14-29-21)22(26,27)28/h10-14,20H,4-9H2,1-3H3
InChIKeyCMQCAPQAAPUAKD-UHFFFAOYSA-N
XLogP8.12
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.99
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butoxy]-triethylsilane?
The IUPAC name of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butoxy]-triethylsilane (CID 159482934) is [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butoxy]-triethylsilane.
What is the SMILES notation for [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butoxy]-triethylsilane?
The canonical SMILES for [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butoxy]-triethylsilane is CC[Si](CC)(CC)OC(CCCc1cc(F)cc(F)c1)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butoxy]-triethylsilane?
The InChIKey is CMQCAPQAAPUAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClF5NOSi/c1-4-31(5-2,6-3)30-20(9-7-8-15-10-17(24)13-18(25)11-15)21-19(23)12-16(14-29-21)22(26,27)28/h10-14,20H,4-9H2,1-3H3.
What are the key properties of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butoxy]-triethylsilane?
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butoxy]-triethylsilane has a molecular weight of 479.99 g/mol, XLogP of 8.12, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butoxy]-triethylsilane is sourced from PubChem (CID 159482934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).