2-but-1-en-2-ylimino-1-[4-(3,4-difluorophenyl)cyclohexyl]-3-methylbut-3-en-1-one

C21H25F2NO — CID 142308272

IUPAC2-but-1-en-2-ylimino-1-[4-(3,4-difluorophenyl)cyclohexyl]-3-methylbut-3-en-1-one
SMILESC=C(CC)/N=C(\C(=C)C)C(=O)C1CCC(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C21H25F2NO/c1-5-14(4)24-20(13(2)3)21(25)16-8-6-15(7-9-16)17-10-11-18(22)19(23)12-17/h10-12,15-16H,2,4-9H2,1,3H3/b24-20+
InChIKeyJGLBHZPTMSJPDF-HIXSDJFHSA-N
MW345.43 g/mol
LogP5.75
Rot. Bonds6

About 2-but-1-en-2-ylimino-1-[4-(3,4-difluorophenyl)cyclohexyl]-3-methylbut-3-en-1-one

2-but-1-en-2-ylimino-1-[4-(3,4-difluorophenyl)cyclohexyl]-3-methylbut-3-en-1-one (PubChem CID 142308272) has the molecular formula C21H25F2NO and a molecular weight of 345.43 g/mol. Its IUPAC name is 2-but-1-en-2-ylimino-1-[4-(3,4-difluorophenyl)cyclohexyl]-3-methylbut-3-en-1-one.

Molecular Properties

Compound Name2-but-1-en-2-ylimino-1-[4-(3,4-difluorophenyl)cyclohexyl]-3-methylbut-3-en-1-one
PubChem CID142308272
Molecular FormulaC21H25F2NO
Molecular Weight345.43 g/mol
Exact Mass345.19
IUPAC Name2-but-1-en-2-ylimino-1-[4-(3,4-difluorophenyl)cyclohexyl]-3-methylbut-3-en-1-one
SMILESC=C(CC)/N=C(\C(=C)C)C(=O)C1CCC(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C21H25F2NO/c1-5-14(4)24-20(13(2)3)21(25)16-8-6-15(7-9-16)17-10-11-18(22)19(23)12-17/h10-12,15-16H,2,4-9H2,1,3H3/b24-20+
InChIKeyJGLBHZPTMSJPDF-HIXSDJFHSA-N
XLogP5.75
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.43
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-but-1-en-2-ylimino-1-[4-(3,4-difluorophenyl)cyclohexyl]-3-methylbut-3-en-1-one?
The IUPAC name of 2-but-1-en-2-ylimino-1-[4-(3,4-difluorophenyl)cyclohexyl]-3-methylbut-3-en-1-one (CID 142308272) is 2-but-1-en-2-ylimino-1-[4-(3,4-difluorophenyl)cyclohexyl]-3-methylbut-3-en-1-one.
What is the SMILES notation for 2-but-1-en-2-ylimino-1-[4-(3,4-difluorophenyl)cyclohexyl]-3-methylbut-3-en-1-one?
The canonical SMILES for 2-but-1-en-2-ylimino-1-[4-(3,4-difluorophenyl)cyclohexyl]-3-methylbut-3-en-1-one is C=C(CC)/N=C(\C(=C)C)C(=O)C1CCC(c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 2-but-1-en-2-ylimino-1-[4-(3,4-difluorophenyl)cyclohexyl]-3-methylbut-3-en-1-one?
The InChIKey is JGLBHZPTMSJPDF-HIXSDJFHSA-N. The full InChI is InChI=1S/C21H25F2NO/c1-5-14(4)24-20(13(2)3)21(25)16-8-6-15(7-9-16)17-10-11-18(22)19(23)12-17/h10-12,15-16H,2,4-9H2,1,3H3/b24-20+.
What are the key properties of 2-but-1-en-2-ylimino-1-[4-(3,4-difluorophenyl)cyclohexyl]-3-methylbut-3-en-1-one?
2-but-1-en-2-ylimino-1-[4-(3,4-difluorophenyl)cyclohexyl]-3-methylbut-3-en-1-one has a molecular weight of 345.43 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-en-2-ylimino-1-[4-(3,4-difluorophenyl)cyclohexyl]-3-methylbut-3-en-1-one is sourced from PubChem (CID 142308272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).