(2E)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-3-(2,2-difluoropropoxy)-2-hydrazinylidenepropan-1-imine

C18H21F2N3O — CID 164856668

IUPAC(2E)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-3-(2,2-difluoropropoxy)-2-hydrazinylidenepropan-1-imine
SMILES[H]/N=C/C(=N\N)C(OCC(C)(F)F)c1cc(C#CC2CC2)ccc1C
InChIInChI=1S/C18H21F2N3O/c1-12-3-4-14(8-7-13-5-6-13)9-15(12)17(16(10-21)23-22)24-11-18(2,19)20/h3-4,9-10,13,17,21H,5-6,11,22H2,1-2H3/b21-10+,23-16+
InChIKeyDENLEAFRJNMXST-QNOFZJFZSA-N
MW333.38 g/mol
LogP3.43
Rot. Bonds6

About (2E)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-3-(2,2-difluoropropoxy)-2-hydrazinylidenepropan-1-imine

(2E)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-3-(2,2-difluoropropoxy)-2-hydrazinylidenepropan-1-imine (PubChem CID 164856668) has the molecular formula C18H21F2N3O and a molecular weight of 333.38 g/mol. Its IUPAC name is (2E)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-3-(2,2-difluoropropoxy)-2-hydrazinylidenepropan-1-imine.

Molecular Properties

Compound Name(2E)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-3-(2,2-difluoropropoxy)-2-hydrazinylidenepropan-1-imine
PubChem CID164856668
Molecular FormulaC18H21F2N3O
Molecular Weight333.38 g/mol
Exact Mass333.17
IUPAC Name(2E)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-3-(2,2-difluoropropoxy)-2-hydrazinylidenepropan-1-imine
SMILES[H]/N=C/C(=N\N)C(OCC(C)(F)F)c1cc(C#CC2CC2)ccc1C
InChIInChI=1S/C18H21F2N3O/c1-12-3-4-14(8-7-13-5-6-13)9-15(12)17(16(10-21)23-22)24-11-18(2,19)20/h3-4,9-10,13,17,21H,5-6,11,22H2,1-2H3/b21-10+,23-16+
InChIKeyDENLEAFRJNMXST-QNOFZJFZSA-N
XLogP3.43
TPSA71.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-3-methoxybut-1-ene-1,2-diamine
CID 164858278
(Z)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-N-methylprop-1-ene-1,2-diamine
CID 164858541
(Z)-1-[4-(2-cyclopropylethynyl)-2-methylphenyl]ethene-1,2-diamine
CID 164858289
(2Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-2-hydrazinylidene-N-[(1-methylpiperidin-2-yl)methyl]ethanimine
CID 164856823
[5-(2-cyclopropylethynyl)-2-methylphenyl]-[1-(oxan-2-ylmethyl)triazol-4-yl]methanol
CID 164858088
(2Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-N-[(5,5-dimethyloxolan-2-yl)methyl]-2-hydrazinylideneethanimine
CID 164856690
2-[4-[[5-(2-cyclopropylethynyl)-2-methylphenyl]-difluoromethyl]triazol-1-yl]-N,N-dimethylacetamide
CID 170762975
2-[[1-[(1S)-1-[4-(2-cyclopropylethynyl)phenyl]-2,2,2-trifluoroethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide
CID 170763318
(2Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-2-hydrazinylidene-N-(oxan-3-yl)ethanimine
CID 164857293
(2Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-2-hydrazinylidene-N-(oxan-3-ylmethyl)ethanimine
CID 164857841
ethyl (2S)-2-(6-bromo-1-hydroxy-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(6-bromo-3-methyl-1-triethylsilyloxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[6-(2-cyclopropylethynyl)-1-hydroxy-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[6-(2-cyclopropylethynyl)-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 158737986
(E)-1-[5-(2-cyclopropylethynyl)-2-methylphenyl]sulfanyl-N'-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,2-diamine
CID 164857285

Frequently Asked Questions

What is the IUPAC name of (2E)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-3-(2,2-difluoropropoxy)-2-hydrazinylidenepropan-1-imine?
The IUPAC name of (2E)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-3-(2,2-difluoropropoxy)-2-hydrazinylidenepropan-1-imine (CID 164856668) is (2E)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-3-(2,2-difluoropropoxy)-2-hydrazinylidenepropan-1-imine.
What is the SMILES notation for (2E)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-3-(2,2-difluoropropoxy)-2-hydrazinylidenepropan-1-imine?
The canonical SMILES for (2E)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-3-(2,2-difluoropropoxy)-2-hydrazinylidenepropan-1-imine is [H]/N=C/C(=N\N)C(OCC(C)(F)F)c1cc(C#CC2CC2)ccc1C.
What is the InChIKey of (2E)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-3-(2,2-difluoropropoxy)-2-hydrazinylidenepropan-1-imine?
The InChIKey is DENLEAFRJNMXST-QNOFZJFZSA-N. The full InChI is InChI=1S/C18H21F2N3O/c1-12-3-4-14(8-7-13-5-6-13)9-15(12)17(16(10-21)23-22)24-11-18(2,19)20/h3-4,9-10,13,17,21H,5-6,11,22H2,1-2H3/b21-10+,23-16+.
What are the key properties of (2E)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-3-(2,2-difluoropropoxy)-2-hydrazinylidenepropan-1-imine?
(2E)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-3-(2,2-difluoropropoxy)-2-hydrazinylidenepropan-1-imine has a molecular weight of 333.38 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-3-(2,2-difluoropropoxy)-2-hydrazinylidenepropan-1-imine is sourced from PubChem (CID 164856668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).