(3E)-N-[(Z)-but-2-en-2-yl]-3-butylidene-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrrol-2-imine

C17H25F3N2 — CID 176970795

IUPAC(3E)-N-[(Z)-but-2-en-2-yl]-3-butylidene-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrrol-2-imine
SMILESC/C=C(C)\N=C1C(=C\CCC)\C=C(C(C)(C)C(F)(F)F)N\1C
InChIInChI=1S/C17H25F3N2/c1-7-9-10-13-11-14(16(4,5)17(18,19)20)22(6)15(13)21-12(3)8-2/h8,10-11H,7,9H2,1-6H3/b12-8-,13-10+,21-15-
InChIKeyBWCQNNNTZTXRJA-RTDGFILGSA-N
MW314.40 g/mol
LogP5.45
Rot. Bonds4

About (3E)-N-[(Z)-but-2-en-2-yl]-3-butylidene-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrrol-2-imine

(3E)-N-[(Z)-but-2-en-2-yl]-3-butylidene-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrrol-2-imine (PubChem CID 176970795) has the molecular formula C17H25F3N2 and a molecular weight of 314.40 g/mol. Its IUPAC name is (3E)-N-[(Z)-but-2-en-2-yl]-3-butylidene-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrrol-2-imine.

Molecular Properties

Compound Name(3E)-N-[(Z)-but-2-en-2-yl]-3-butylidene-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrrol-2-imine
PubChem CID176970795
Molecular FormulaC17H25F3N2
Molecular Weight314.40 g/mol
Exact Mass314.20
IUPAC Name(3E)-N-[(Z)-but-2-en-2-yl]-3-butylidene-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrrol-2-imine
SMILESC/C=C(C)\N=C1C(=C\CCC)\C=C(C(C)(C)C(F)(F)F)N\1C
InChIInChI=1S/C17H25F3N2/c1-7-9-10-13-11-14(16(4,5)17(18,19)20)22(6)15(13)21-12(3)8-2/h8,10-11H,7,9H2,1-6H3/b12-8-,13-10+,21-15-
InChIKeyBWCQNNNTZTXRJA-RTDGFILGSA-N
XLogP5.45
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.40
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(4E)-4-(2,3-difluorobut-2-enylidene)-1-ethyl-5-methylideneimidazol-2-yl]-5,6-dihydro-2H-azepine
CID 123482005
(E)-5-fluoro-N',2,5-trimethyl-N-(3-methylbut-1-en-2-yl)-4-methylidene-N-propylhex-2-enimidamide
CID 130439404
(5E)-2-ethyl-1-methyl-5-[(E)-3-(trifluoromethyl)pent-2-enylidene]-4H-imidazole
CID 146359507
4-Fluoro-1,2-dimethyl-5,6-dihydropyrrolo[2,3-b]pyridine
CID 155197749
(3Z)-N-(fluoromethyl)-1,5-dimethyl-3-propylidenepyrrol-2-imine
CID 173750636
(3E)-N-[(Z)-but-2-en-2-yl]-3-butylidene-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrrol-2-imine;ethane
CID 176970794
6-Fluoro-1,2-dimethyl-5,6-dihydropyrrolo[2,3-b]pyridine
CID 142309011
Ethane;6-fluoro-1,2-dimethyl-5,6-dihydropyrrolo[2,3-b]pyridine
CID 142309010
ethane;3-methylidene-N-[(Z)-prop-1-enyl]-1,5-dipropylpyrrol-2-imine
CID 144801076
N'-[(3E)-4-ethenyl-5-methylhexa-1,3,5-trien-3-yl]-N-methyl-N-[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]propanimidamide
CID 145212764

Frequently Asked Questions

What is the IUPAC name of (3E)-N-[(Z)-but-2-en-2-yl]-3-butylidene-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrrol-2-imine?
The IUPAC name of (3E)-N-[(Z)-but-2-en-2-yl]-3-butylidene-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrrol-2-imine (CID 176970795) is (3E)-N-[(Z)-but-2-en-2-yl]-3-butylidene-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrrol-2-imine.
What is the SMILES notation for (3E)-N-[(Z)-but-2-en-2-yl]-3-butylidene-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrrol-2-imine?
The canonical SMILES for (3E)-N-[(Z)-but-2-en-2-yl]-3-butylidene-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrrol-2-imine is C/C=C(C)\N=C1C(=C\CCC)\C=C(C(C)(C)C(F)(F)F)N\1C.
What is the InChIKey of (3E)-N-[(Z)-but-2-en-2-yl]-3-butylidene-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrrol-2-imine?
The InChIKey is BWCQNNNTZTXRJA-RTDGFILGSA-N. The full InChI is InChI=1S/C17H25F3N2/c1-7-9-10-13-11-14(16(4,5)17(18,19)20)22(6)15(13)21-12(3)8-2/h8,10-11H,7,9H2,1-6H3/b12-8-,13-10+,21-15-.
What are the key properties of (3E)-N-[(Z)-but-2-en-2-yl]-3-butylidene-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrrol-2-imine?
(3E)-N-[(Z)-but-2-en-2-yl]-3-butylidene-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrrol-2-imine has a molecular weight of 314.40 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-[(Z)-but-2-en-2-yl]-3-butylidene-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrrol-2-imine is sourced from PubChem (CID 176970795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).