3-[(Z)-1-[4-cyclobutyl-3-[2-(2,6-difluorophenyl)ethyl]-2-fluorophenyl]prop-1-enyl]iminoprop-1-en-2-amine

C24H25F3N2 — CID 139439377

IUPAC3-[(Z)-1-[4-cyclobutyl-3-[2-(2,6-difluorophenyl)ethyl]-2-fluorophenyl]prop-1-enyl]iminoprop-1-en-2-amine
SMILESC=C(N)/C=N/C(=C\C)c1ccc(C2CCC2)c(CCc2c(F)cccc2F)c1F
InChIInChI=1S/C24H25F3N2/c1-3-23(29-14-15(2)28)20-13-10-17(16-6-4-7-16)18(24(20)27)11-12-19-21(25)8-5-9-22(19)26/h3,5,8-10,13-14,16H,2,4,6-7,11-12,28H2,1H3/b23-3-,29-14+
InChIKeyFEPKLCWHQUESOB-IGJMPNLSSA-N
MW398.47 g/mol
LogP6.06
Rot. Bonds7

About 3-[(Z)-1-[4-cyclobutyl-3-[2-(2,6-difluorophenyl)ethyl]-2-fluorophenyl]prop-1-enyl]iminoprop-1-en-2-amine

3-[(Z)-1-[4-cyclobutyl-3-[2-(2,6-difluorophenyl)ethyl]-2-fluorophenyl]prop-1-enyl]iminoprop-1-en-2-amine (PubChem CID 139439377) has the molecular formula C24H25F3N2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 3-[(Z)-1-[4-cyclobutyl-3-[2-(2,6-difluorophenyl)ethyl]-2-fluorophenyl]prop-1-enyl]iminoprop-1-en-2-amine.

Molecular Properties

Compound Name3-[(Z)-1-[4-cyclobutyl-3-[2-(2,6-difluorophenyl)ethyl]-2-fluorophenyl]prop-1-enyl]iminoprop-1-en-2-amine
PubChem CID139439377
Molecular FormulaC24H25F3N2
Molecular Weight398.47 g/mol
Exact Mass398.20
IUPAC Name3-[(Z)-1-[4-cyclobutyl-3-[2-(2,6-difluorophenyl)ethyl]-2-fluorophenyl]prop-1-enyl]iminoprop-1-en-2-amine
SMILESC=C(N)/C=N/C(=C\C)c1ccc(C2CCC2)c(CCc2c(F)cccc2F)c1F
InChIInChI=1S/C24H25F3N2/c1-3-23(29-14-15(2)28)20-13-10-17(16-6-4-7-16)18(24(20)27)11-12-19-21(25)8-5-9-22(19)26/h3,5,8-10,13-14,16H,2,4,6-7,11-12,28H2,1H3/b23-3-,29-14+
InChIKeyFEPKLCWHQUESOB-IGJMPNLSSA-N
XLogP6.06
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-1-[4-cyclobutyl-3-[2-(2,6-difluorophenyl)ethyl]-2-fluorophenyl]prop-1-enyl]iminoprop-1-en-2-amine?
The IUPAC name of 3-[(Z)-1-[4-cyclobutyl-3-[2-(2,6-difluorophenyl)ethyl]-2-fluorophenyl]prop-1-enyl]iminoprop-1-en-2-amine (CID 139439377) is 3-[(Z)-1-[4-cyclobutyl-3-[2-(2,6-difluorophenyl)ethyl]-2-fluorophenyl]prop-1-enyl]iminoprop-1-en-2-amine.
What is the SMILES notation for 3-[(Z)-1-[4-cyclobutyl-3-[2-(2,6-difluorophenyl)ethyl]-2-fluorophenyl]prop-1-enyl]iminoprop-1-en-2-amine?
The canonical SMILES for 3-[(Z)-1-[4-cyclobutyl-3-[2-(2,6-difluorophenyl)ethyl]-2-fluorophenyl]prop-1-enyl]iminoprop-1-en-2-amine is C=C(N)/C=N/C(=C\C)c1ccc(C2CCC2)c(CCc2c(F)cccc2F)c1F.
What is the InChIKey of 3-[(Z)-1-[4-cyclobutyl-3-[2-(2,6-difluorophenyl)ethyl]-2-fluorophenyl]prop-1-enyl]iminoprop-1-en-2-amine?
The InChIKey is FEPKLCWHQUESOB-IGJMPNLSSA-N. The full InChI is InChI=1S/C24H25F3N2/c1-3-23(29-14-15(2)28)20-13-10-17(16-6-4-7-16)18(24(20)27)11-12-19-21(25)8-5-9-22(19)26/h3,5,8-10,13-14,16H,2,4,6-7,11-12,28H2,1H3/b23-3-,29-14+.
What are the key properties of 3-[(Z)-1-[4-cyclobutyl-3-[2-(2,6-difluorophenyl)ethyl]-2-fluorophenyl]prop-1-enyl]iminoprop-1-en-2-amine?
3-[(Z)-1-[4-cyclobutyl-3-[2-(2,6-difluorophenyl)ethyl]-2-fluorophenyl]prop-1-enyl]iminoprop-1-en-2-amine has a molecular weight of 398.47 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-1-[4-cyclobutyl-3-[2-(2,6-difluorophenyl)ethyl]-2-fluorophenyl]prop-1-enyl]iminoprop-1-en-2-amine is sourced from PubChem (CID 139439377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).