2,2-difluoropropane;N-ethyl-4-methyl-N-[[4-[6-[(5-prop-1-en-2-yl-3-pyridinyl)oxymethyl]-2-pyridinyl]phenyl]methyl]aniline

C33H37F2N3O — CID 143643893

IUPAC2,2-difluoropropane;N-ethyl-4-methyl-N-[[4-[6-[(5-prop-1-en-2-yl-3-pyridinyl)oxymethyl]-2-pyridinyl]phenyl]methyl]aniline
SMILESC=C(C)c1cncc(OCc2cccc(-c3ccc(CN(CC)c4ccc(C)cc4)cc3)n2)c1.CC(C)(F)F
InChIInChI=1S/C30H31N3O.C3H6F2/c1-5-33(28-15-9-23(4)10-16-28)20-24-11-13-25(14-12-24)30-8-6-7-27(32-30)21-34-29-17-26(22(2)3)18-31-19-29;1-3(2,4)5/h6-19H,2,5,20-21H2,1,3-4H3;1-2H3
InChIKeyQESGWZIWFLIBRM-UHFFFAOYSA-N
MW529.68 g/mol
LogP8.75
Rot. Bonds9

About 2,2-difluoropropane;N-ethyl-4-methyl-N-[[4-[6-[(5-prop-1-en-2-yl-3-pyridinyl)oxymethyl]-2-pyridinyl]phenyl]methyl]aniline

2,2-difluoropropane;N-ethyl-4-methyl-N-[[4-[6-[(5-prop-1-en-2-yl-3-pyridinyl)oxymethyl]-2-pyridinyl]phenyl]methyl]aniline (PubChem CID 143643893) has the molecular formula C33H37F2N3O and a molecular weight of 529.68 g/mol. Its IUPAC name is 2,2-difluoropropane;N-ethyl-4-methyl-N-[[4-[6-[(5-prop-1-en-2-yl-3-pyridinyl)oxymethyl]-2-pyridinyl]phenyl]methyl]aniline.

Molecular Properties

Compound Name2,2-difluoropropane;N-ethyl-4-methyl-N-[[4-[6-[(5-prop-1-en-2-yl-3-pyridinyl)oxymethyl]-2-pyridinyl]phenyl]methyl]aniline
PubChem CID143643893
Molecular FormulaC33H37F2N3O
Molecular Weight529.68 g/mol
Exact Mass529.29
IUPAC Name2,2-difluoropropane;N-ethyl-4-methyl-N-[[4-[6-[(5-prop-1-en-2-yl-3-pyridinyl)oxymethyl]-2-pyridinyl]phenyl]methyl]aniline
SMILESC=C(C)c1cncc(OCc2cccc(-c3ccc(CN(CC)c4ccc(C)cc4)cc3)n2)c1.CC(C)(F)F
InChIInChI=1S/C30H31N3O.C3H6F2/c1-5-33(28-15-9-23(4)10-16-28)20-24-11-13-25(14-12-24)30-8-6-7-27(32-30)21-34-29-17-26(22(2)3)18-31-19-29;1-3(2,4)5/h6-19H,2,5,20-21H2,1,3-4H3;1-2H3
InChIKeyQESGWZIWFLIBRM-UHFFFAOYSA-N
XLogP8.75
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropane;N-ethyl-4-methyl-N-[[4-[6-[(5-prop-1-en-2-yl-3-pyridinyl)oxymethyl]-2-pyridinyl]phenyl]methyl]aniline?
The IUPAC name of 2,2-difluoropropane;N-ethyl-4-methyl-N-[[4-[6-[(5-prop-1-en-2-yl-3-pyridinyl)oxymethyl]-2-pyridinyl]phenyl]methyl]aniline (CID 143643893) is 2,2-difluoropropane;N-ethyl-4-methyl-N-[[4-[6-[(5-prop-1-en-2-yl-3-pyridinyl)oxymethyl]-2-pyridinyl]phenyl]methyl]aniline.
What is the SMILES notation for 2,2-difluoropropane;N-ethyl-4-methyl-N-[[4-[6-[(5-prop-1-en-2-yl-3-pyridinyl)oxymethyl]-2-pyridinyl]phenyl]methyl]aniline?
The canonical SMILES for 2,2-difluoropropane;N-ethyl-4-methyl-N-[[4-[6-[(5-prop-1-en-2-yl-3-pyridinyl)oxymethyl]-2-pyridinyl]phenyl]methyl]aniline is C=C(C)c1cncc(OCc2cccc(-c3ccc(CN(CC)c4ccc(C)cc4)cc3)n2)c1.CC(C)(F)F.
What is the InChIKey of 2,2-difluoropropane;N-ethyl-4-methyl-N-[[4-[6-[(5-prop-1-en-2-yl-3-pyridinyl)oxymethyl]-2-pyridinyl]phenyl]methyl]aniline?
The InChIKey is QESGWZIWFLIBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O.C3H6F2/c1-5-33(28-15-9-23(4)10-16-28)20-24-11-13-25(14-12-24)30-8-6-7-27(32-30)21-34-29-17-26(22(2)3)18-31-19-29;1-3(2,4)5/h6-19H,2,5,20-21H2,1,3-4H3;1-2H3.
What are the key properties of 2,2-difluoropropane;N-ethyl-4-methyl-N-[[4-[6-[(5-prop-1-en-2-yl-3-pyridinyl)oxymethyl]-2-pyridinyl]phenyl]methyl]aniline?
2,2-difluoropropane;N-ethyl-4-methyl-N-[[4-[6-[(5-prop-1-en-2-yl-3-pyridinyl)oxymethyl]-2-pyridinyl]phenyl]methyl]aniline has a molecular weight of 529.68 g/mol, XLogP of 8.75, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropane;N-ethyl-4-methyl-N-[[4-[6-[(5-prop-1-en-2-yl-3-pyridinyl)oxymethyl]-2-pyridinyl]phenyl]methyl]aniline is sourced from PubChem (CID 143643893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).