[difluoro-[3-[4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]oxan-4-yl]sulfanylphenyl]methyl]phosphane

C19H19F5NOPS — CID 144946020

IUPAC[difluoro-[3-[4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]oxan-4-yl]sulfanylphenyl]methyl]phosphane
SMILESCC1(Sc2cccc(C(F)(F)P)c2)CCOC(c2cccc(C(F)(F)F)n2)C1
InChIInChI=1S/C19H19F5NOPS/c1-17(28-13-5-2-4-12(10-13)19(23,24)27)8-9-26-15(11-17)14-6-3-7-16(25-14)18(20,21)22/h2-7,10,15H,8-9,11,27H2,1H3
InChIKeyBHYWVYRPDAKWKI-UHFFFAOYSA-N
MW435.40 g/mol
LogP6.43
Rot. Bonds4

About [difluoro-[3-[4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]oxan-4-yl]sulfanylphenyl]methyl]phosphane

[difluoro-[3-[4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]oxan-4-yl]sulfanylphenyl]methyl]phosphane (PubChem CID 144946020) has the molecular formula C19H19F5NOPS and a molecular weight of 435.40 g/mol. Its IUPAC name is [difluoro-[3-[4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]oxan-4-yl]sulfanylphenyl]methyl]phosphane.

Molecular Properties

Compound Name[difluoro-[3-[4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]oxan-4-yl]sulfanylphenyl]methyl]phosphane
PubChem CID144946020
Molecular FormulaC19H19F5NOPS
Molecular Weight435.40 g/mol
Exact Mass435.08
IUPAC Name[difluoro-[3-[4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]oxan-4-yl]sulfanylphenyl]methyl]phosphane
SMILESCC1(Sc2cccc(C(F)(F)P)c2)CCOC(c2cccc(C(F)(F)F)n2)C1
InChIInChI=1S/C19H19F5NOPS/c1-17(28-13-5-2-4-12(10-13)19(23,24)27)8-9-26-15(11-17)14-6-3-7-16(25-14)18(20,21)22/h2-7,10,15H,8-9,11,27H2,1H3
InChIKeyBHYWVYRPDAKWKI-UHFFFAOYSA-N
XLogP6.43
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.40
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyridine
CID 144945996
5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]-3-(3,3,3-trifluoropropoxy)-1H-pyrazole
CID 145288899
2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazol-3-yl]acetonitrile
CID 129026526
3-[6-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2-pyridinyl]-2-oxa-7-azaspiro[3.5]nonane
CID 118456547
5-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole
CID 118434380
1-(methylsulfanylmethyl)-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyrazole
CID 126744295
3-(2-methylsulfonylpropan-2-yl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
CID 126744557
5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyridine
CID 118434254
5-bromo-3-fluoro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
CID 118434304
5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
CID 129023668
3-[5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazol-3-yl]oxetan-3-ol
CID 126744560
3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
CID 118434247

Frequently Asked Questions

What is the IUPAC name of [difluoro-[3-[4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]oxan-4-yl]sulfanylphenyl]methyl]phosphane?
The IUPAC name of [difluoro-[3-[4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]oxan-4-yl]sulfanylphenyl]methyl]phosphane (CID 144946020) is [difluoro-[3-[4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]oxan-4-yl]sulfanylphenyl]methyl]phosphane.
What is the SMILES notation for [difluoro-[3-[4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]oxan-4-yl]sulfanylphenyl]methyl]phosphane?
The canonical SMILES for [difluoro-[3-[4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]oxan-4-yl]sulfanylphenyl]methyl]phosphane is CC1(Sc2cccc(C(F)(F)P)c2)CCOC(c2cccc(C(F)(F)F)n2)C1.
What is the InChIKey of [difluoro-[3-[4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]oxan-4-yl]sulfanylphenyl]methyl]phosphane?
The InChIKey is BHYWVYRPDAKWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F5NOPS/c1-17(28-13-5-2-4-12(10-13)19(23,24)27)8-9-26-15(11-17)14-6-3-7-16(25-14)18(20,21)22/h2-7,10,15H,8-9,11,27H2,1H3.
What are the key properties of [difluoro-[3-[4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]oxan-4-yl]sulfanylphenyl]methyl]phosphane?
[difluoro-[3-[4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]oxan-4-yl]sulfanylphenyl]methyl]phosphane has a molecular weight of 435.40 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-[3-[4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]oxan-4-yl]sulfanylphenyl]methyl]phosphane is sourced from PubChem (CID 144946020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).