3-bromo-6-[4-(2,2-difluoroethoxy)phenyl]-2-methylidene-1,3,4,5-tetrahydropyridin-5-ide;yttrium

C14H13BrF2NOY- — CID 159204350

IUPAC3-bromo-6-[4-(2,2-difluoroethoxy)phenyl]-2-methylidene-1,3,4,5-tetrahydropyridin-5-ide;yttrium
SMILESC=C1NC(c2ccc(OCC(F)F)cc2)=[C-]CC1Br.[Y]
InChIInChI=1S/C14H13BrF2NO.Y/c1-9-12(15)6-7-13(18-9)10-2-4-11(5-3-10)19-8-14(16)17;/h2-5,12,14,18H,1,6,8H2;/q-1;
InChIKeyDARRDJKXWKCVQU-UHFFFAOYSA-N
MW418.07 g/mol
LogP3.74
Rot. Bonds4

About 3-bromo-6-[4-(2,2-difluoroethoxy)phenyl]-2-methylidene-1,3,4,5-tetrahydropyridin-5-ide;yttrium

3-bromo-6-[4-(2,2-difluoroethoxy)phenyl]-2-methylidene-1,3,4,5-tetrahydropyridin-5-ide;yttrium (PubChem CID 159204350) has the molecular formula C14H13BrF2NOY- and a molecular weight of 418.07 g/mol. Its IUPAC name is 3-bromo-6-[4-(2,2-difluoroethoxy)phenyl]-2-methylidene-1,3,4,5-tetrahydropyridin-5-ide;yttrium.

Molecular Properties

Compound Name3-bromo-6-[4-(2,2-difluoroethoxy)phenyl]-2-methylidene-1,3,4,5-tetrahydropyridin-5-ide;yttrium
PubChem CID159204350
Molecular FormulaC14H13BrF2NOY-
Molecular Weight418.07 g/mol
Exact Mass416.92
IUPAC Name3-bromo-6-[4-(2,2-difluoroethoxy)phenyl]-2-methylidene-1,3,4,5-tetrahydropyridin-5-ide;yttrium
SMILESC=C1NC(c2ccc(OCC(F)F)cc2)=[C-]CC1Br.[Y]
InChIInChI=1S/C14H13BrF2NO.Y/c1-9-12(15)6-7-13(18-9)10-2-4-11(5-3-10)19-8-14(16)17;/h2-5,12,14,18H,1,6,8H2;/q-1;
InChIKeyDARRDJKXWKCVQU-UHFFFAOYSA-N
XLogP3.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.07
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(2,2-difluoroethoxy)phenyl]-2-methylidene-1,3,4,5-tetrahydropyridin-5-ide;yttrium
CID 161280183
6-(4-ethoxyphenyl)-3-methyl-2-methylidene-1,3,4,5-tetrahydropyridin-5-ide;yttrium
CID 147813194
3-chloro-6-[4-(2,2-difluoroethoxy)phenyl]-2-methylidene-3,4-dihydro-1H-pyridine
CID 158431798
6-(4-ethoxyphenyl)-2-methylidene-1,3,4,5-tetrahydropyridin-5-ide;yttrium
CID 153050707
2-[4-(2,2-difluoroethoxy)phenyl]-1-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 159506707
1-(bromomethyl)-4-(2,2-difluoroethoxy)benzene
CID 60921505
3-bromo-6-[4-(2,2-difluoroethoxy)phenyl]-1-methyl-2-methylidenepyridine
CID 160922763
3-bromo-2-methylidene-6-(4-prop-2-ynoxyphenyl)-3,4-dihydro-1H-pyridine
CID 162118640
2-[4-(2,2-difluoroethoxy)phenyl]-1-ethyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 159935289
2-[4-(2,2-difluoroethoxy)phenyl]-1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 158732629
1-(2,2-difluoroethoxy)-4-(2-methoxyethynyl)benzene
CID 156627016
6-[4-(2,2-difluoroethoxy)-2,6-difluorophenyl]-3-iodo-2-methylidene-5-phenyl-3,4-dihydro-1H-pyridine;ethane
CID 159605104

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[4-(2,2-difluoroethoxy)phenyl]-2-methylidene-1,3,4,5-tetrahydropyridin-5-ide;yttrium?
The IUPAC name of 3-bromo-6-[4-(2,2-difluoroethoxy)phenyl]-2-methylidene-1,3,4,5-tetrahydropyridin-5-ide;yttrium (CID 159204350) is 3-bromo-6-[4-(2,2-difluoroethoxy)phenyl]-2-methylidene-1,3,4,5-tetrahydropyridin-5-ide;yttrium.
What is the SMILES notation for 3-bromo-6-[4-(2,2-difluoroethoxy)phenyl]-2-methylidene-1,3,4,5-tetrahydropyridin-5-ide;yttrium?
The canonical SMILES for 3-bromo-6-[4-(2,2-difluoroethoxy)phenyl]-2-methylidene-1,3,4,5-tetrahydropyridin-5-ide;yttrium is C=C1NC(c2ccc(OCC(F)F)cc2)=[C-]CC1Br.[Y].
What is the InChIKey of 3-bromo-6-[4-(2,2-difluoroethoxy)phenyl]-2-methylidene-1,3,4,5-tetrahydropyridin-5-ide;yttrium?
The InChIKey is DARRDJKXWKCVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF2NO.Y/c1-9-12(15)6-7-13(18-9)10-2-4-11(5-3-10)19-8-14(16)17;/h2-5,12,14,18H,1,6,8H2;/q-1;.
What are the key properties of 3-bromo-6-[4-(2,2-difluoroethoxy)phenyl]-2-methylidene-1,3,4,5-tetrahydropyridin-5-ide;yttrium?
3-bromo-6-[4-(2,2-difluoroethoxy)phenyl]-2-methylidene-1,3,4,5-tetrahydropyridin-5-ide;yttrium has a molecular weight of 418.07 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-[4-(2,2-difluoroethoxy)phenyl]-2-methylidene-1,3,4,5-tetrahydropyridin-5-ide;yttrium is sourced from PubChem (CID 159204350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).