4-[3-fluoro-4-[5-methyl-2-[(E)-prop-1-enyl]phenyl]phenyl]-4-iminobutanamide

C20H21FN2O — CID 167054796

IUPAC4-[3-fluoro-4-[5-methyl-2-[(E)-prop-1-enyl]phenyl]phenyl]-4-iminobutanamide
SMILES[H]/N=C(\CCC(N)=O)c1ccc(-c2cc(C)ccc2/C=C/C)c(F)c1
InChIInChI=1S/C20H21FN2O/c1-3-4-14-6-5-13(2)11-17(14)16-8-7-15(12-18(16)21)19(22)9-10-20(23)24/h3-8,11-12,22H,9-10H2,1-2H3,(H2,23,24)/b4-3+,22-19+
InChIKeyZVWHYUWOZZDJFT-WJNDCCCBSA-N
MW324.40 g/mol
LogP4.47
Rot. Bonds6

About 4-[3-fluoro-4-[5-methyl-2-[(E)-prop-1-enyl]phenyl]phenyl]-4-iminobutanamide

4-[3-fluoro-4-[5-methyl-2-[(E)-prop-1-enyl]phenyl]phenyl]-4-iminobutanamide (PubChem CID 167054796) has the molecular formula C20H21FN2O and a molecular weight of 324.40 g/mol. Its IUPAC name is 4-[3-fluoro-4-[5-methyl-2-[(E)-prop-1-enyl]phenyl]phenyl]-4-iminobutanamide.

Molecular Properties

Compound Name4-[3-fluoro-4-[5-methyl-2-[(E)-prop-1-enyl]phenyl]phenyl]-4-iminobutanamide
PubChem CID167054796
Molecular FormulaC20H21FN2O
Molecular Weight324.40 g/mol
Exact Mass324.16
IUPAC Name4-[3-fluoro-4-[5-methyl-2-[(E)-prop-1-enyl]phenyl]phenyl]-4-iminobutanamide
SMILES[H]/N=C(\CCC(N)=O)c1ccc(-c2cc(C)ccc2/C=C/C)c(F)c1
InChIInChI=1S/C20H21FN2O/c1-3-4-14-6-5-13(2)11-17(14)16-8-7-15(12-18(16)21)19(22)9-10-20(23)24/h3-8,11-12,22H,9-10H2,1-2H3,(H2,23,24)/b4-3+,22-19+
InChIKeyZVWHYUWOZZDJFT-WJNDCCCBSA-N
XLogP4.47
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-fluoro-4-(4-methylphenyl)phenyl]-4-iminobutanamide
CID 167054887
4-[3-fluoro-4-(3-prop-1-en-2-ylphenyl)phenyl]-4-iminobutanamide
CID 167054913
4-[3-fluoro-4-[(2Z,4Z,6E)-1-imino-5-methylocta-2,4,6-trien-4-yl]phenyl]-4-iminobutanamide
CID 167054779
4-[4-(4-aminobutoxy)-3-chlorophenyl]-4-iminobutanamide
CID 143275681
4-butanimidoyl-2-fluoroaniline
CID 174484093
2-[(6-methyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 54496754
butyl 3-fluoro-4-[(E)-prop-1-enyl]benzoate
CID 143073085
4-(2-chloro-4-methylphenyl)-3-fluorobenzoic acid
CID 53226619
4-hydroxy-3-[(E)-prop-1-enyl]benzenecarboximidamide
CID 142087834
4-hydroxy-3-prop-1-enylbenzenecarboximidamide
CID 141032250
4-methyl-1,2-bis(prop-1-enyl)benzene
CID 123860463
3-(2-fluoro-5-methylphenoxy)propanimidamide
CID 64853456

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-[5-methyl-2-[(E)-prop-1-enyl]phenyl]phenyl]-4-iminobutanamide?
The IUPAC name of 4-[3-fluoro-4-[5-methyl-2-[(E)-prop-1-enyl]phenyl]phenyl]-4-iminobutanamide (CID 167054796) is 4-[3-fluoro-4-[5-methyl-2-[(E)-prop-1-enyl]phenyl]phenyl]-4-iminobutanamide.
What is the SMILES notation for 4-[3-fluoro-4-[5-methyl-2-[(E)-prop-1-enyl]phenyl]phenyl]-4-iminobutanamide?
The canonical SMILES for 4-[3-fluoro-4-[5-methyl-2-[(E)-prop-1-enyl]phenyl]phenyl]-4-iminobutanamide is [H]/N=C(\CCC(N)=O)c1ccc(-c2cc(C)ccc2/C=C/C)c(F)c1.
What is the InChIKey of 4-[3-fluoro-4-[5-methyl-2-[(E)-prop-1-enyl]phenyl]phenyl]-4-iminobutanamide?
The InChIKey is ZVWHYUWOZZDJFT-WJNDCCCBSA-N. The full InChI is InChI=1S/C20H21FN2O/c1-3-4-14-6-5-13(2)11-17(14)16-8-7-15(12-18(16)21)19(22)9-10-20(23)24/h3-8,11-12,22H,9-10H2,1-2H3,(H2,23,24)/b4-3+,22-19+.
What are the key properties of 4-[3-fluoro-4-[5-methyl-2-[(E)-prop-1-enyl]phenyl]phenyl]-4-iminobutanamide?
4-[3-fluoro-4-[5-methyl-2-[(E)-prop-1-enyl]phenyl]phenyl]-4-iminobutanamide has a molecular weight of 324.40 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-[5-methyl-2-[(E)-prop-1-enyl]phenyl]phenyl]-4-iminobutanamide is sourced from PubChem (CID 167054796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).