2-[4-(2,2-difluoroethoxy)phenyl]-1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-3H-pyridin-3-ide;yttrium

C18H14F4NOY- — CID 158732629

IUPAC2-[4-(2,2-difluoroethoxy)phenyl]-1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-3H-pyridin-3-ide;yttrium
SMILESC#CC1=C[C-]=C(c2ccc(OCC(F)F)cc2)N(CC(F)F)C1=C.[Y]
InChIInChI=1S/C18H14F4NO.Y/c1-3-13-6-9-16(23(12(13)2)10-17(19)20)14-4-7-15(8-5-14)24-11-18(21)22;/h1,4-8,17-18H,2,10-11H2;/q-1;
InChIKeyPXTWTBWSERCRMM-UHFFFAOYSA-N
MW425.21 g/mol
LogP4.13
Rot. Bonds6

About 2-[4-(2,2-difluoroethoxy)phenyl]-1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-3H-pyridin-3-ide;yttrium

2-[4-(2,2-difluoroethoxy)phenyl]-1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-3H-pyridin-3-ide;yttrium (PubChem CID 158732629) has the molecular formula C18H14F4NOY- and a molecular weight of 425.21 g/mol. Its IUPAC name is 2-[4-(2,2-difluoroethoxy)phenyl]-1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-3H-pyridin-3-ide;yttrium.

Molecular Properties

Compound Name2-[4-(2,2-difluoroethoxy)phenyl]-1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-3H-pyridin-3-ide;yttrium
PubChem CID158732629
Molecular FormulaC18H14F4NOY-
Molecular Weight425.21 g/mol
Exact Mass425.01
IUPAC Name2-[4-(2,2-difluoroethoxy)phenyl]-1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-3H-pyridin-3-ide;yttrium
SMILESC#CC1=C[C-]=C(c2ccc(OCC(F)F)cc2)N(CC(F)F)C1=C.[Y]
InChIInChI=1S/C18H14F4NO.Y/c1-3-13-6-9-16(23(12(13)2)10-17(19)20)14-4-7-15(8-5-14)24-11-18(21)22;/h1,4-8,17-18H,2,10-11H2;/q-1;
InChIKeyPXTWTBWSERCRMM-UHFFFAOYSA-N
XLogP4.13
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.21
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-2-(4-prop-2-enoxyphenyl)-3H-pyridin-3-ide;yttrium
CID 158178771
5-chloro-1-(2,2-difluoroethyl)-2-(4-ethoxyphenyl)-6-methylidene-3H-pyridin-3-ide;yttrium
CID 162149494
1-(2,2-difluoroethyl)-2-[4-(2-methoxyethoxy)phenyl]-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 160689185
1-(2,2-difluoroethyl)-5-iodo-6-methylidene-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-pyridin-3-ide;yttrium
CID 162146799
2-[4-(2,2-difluoroethoxy)phenyl]-1-ethyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 159935289
1-(2,2-difluoroethyl)-5-iodo-2-[4-(3-methoxypropoxy)phenyl]-6-methylidene-3H-pyridin-3-ide;yttrium
CID 160772540
5-ethynyl-2-[4-(2-methoxyethoxy)phenyl]-1-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 158289970
5-ethynyl-2-(4-methoxyphenyl)-1-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 159260116
4-[1-(2,2-difluoroethyl)-5-methyl-6-methylidene-3H-pyridin-3-id-2-yl]phenol;yttrium
CID 158882257
2-[4-(2,2-difluoroethoxy)phenyl]-1-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 159506707
1-(2,2-difluoroethyl)-6-methylidene-2-(4-prop-2-enoxyphenyl)-3H-pyridin-3-ide;yttrium
CID 160616384
4-[1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-2-pyridinyl]phenol
CID 162098772

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-difluoroethoxy)phenyl]-1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-3H-pyridin-3-ide;yttrium?
The IUPAC name of 2-[4-(2,2-difluoroethoxy)phenyl]-1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-3H-pyridin-3-ide;yttrium (CID 158732629) is 2-[4-(2,2-difluoroethoxy)phenyl]-1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-3H-pyridin-3-ide;yttrium.
What is the SMILES notation for 2-[4-(2,2-difluoroethoxy)phenyl]-1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-3H-pyridin-3-ide;yttrium?
The canonical SMILES for 2-[4-(2,2-difluoroethoxy)phenyl]-1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-3H-pyridin-3-ide;yttrium is C#CC1=C[C-]=C(c2ccc(OCC(F)F)cc2)N(CC(F)F)C1=C.[Y].
What is the InChIKey of 2-[4-(2,2-difluoroethoxy)phenyl]-1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-3H-pyridin-3-ide;yttrium?
The InChIKey is PXTWTBWSERCRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4NO.Y/c1-3-13-6-9-16(23(12(13)2)10-17(19)20)14-4-7-15(8-5-14)24-11-18(21)22;/h1,4-8,17-18H,2,10-11H2;/q-1;.
What are the key properties of 2-[4-(2,2-difluoroethoxy)phenyl]-1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-3H-pyridin-3-ide;yttrium?
2-[4-(2,2-difluoroethoxy)phenyl]-1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-3H-pyridin-3-ide;yttrium has a molecular weight of 425.21 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-difluoroethoxy)phenyl]-1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-3H-pyridin-3-ide;yttrium is sourced from PubChem (CID 158732629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).