3-[(Z)-1-[4-cyclobutyl-2-fluoro-3-[2-(2-methylphenyl)ethyl]phenyl]prop-1-enyl]iminoprop-1-en-2-amine

C25H29FN2 — CID 139439332

IUPAC3-[(Z)-1-[4-cyclobutyl-2-fluoro-3-[2-(2-methylphenyl)ethyl]phenyl]prop-1-enyl]iminoprop-1-en-2-amine
SMILESC=C(N)/C=N/C(=C\C)c1ccc(C2CCC2)c(CCc2ccccc2C)c1F
InChIInChI=1S/C25H29FN2/c1-4-24(28-16-18(3)27)23-15-14-21(20-10-7-11-20)22(25(23)26)13-12-19-9-6-5-8-17(19)2/h4-6,8-9,14-16,20H,3,7,10-13,27H2,1-2H3/b24-4-,28-16+
InChIKeyDQFJPFNJYUSLLL-PSYLTIGXSA-N
MW376.52 g/mol
LogP6.09
Rot. Bonds7

About 3-[(Z)-1-[4-cyclobutyl-2-fluoro-3-[2-(2-methylphenyl)ethyl]phenyl]prop-1-enyl]iminoprop-1-en-2-amine

3-[(Z)-1-[4-cyclobutyl-2-fluoro-3-[2-(2-methylphenyl)ethyl]phenyl]prop-1-enyl]iminoprop-1-en-2-amine (PubChem CID 139439332) has the molecular formula C25H29FN2 and a molecular weight of 376.52 g/mol. Its IUPAC name is 3-[(Z)-1-[4-cyclobutyl-2-fluoro-3-[2-(2-methylphenyl)ethyl]phenyl]prop-1-enyl]iminoprop-1-en-2-amine.

Molecular Properties

Compound Name3-[(Z)-1-[4-cyclobutyl-2-fluoro-3-[2-(2-methylphenyl)ethyl]phenyl]prop-1-enyl]iminoprop-1-en-2-amine
PubChem CID139439332
Molecular FormulaC25H29FN2
Molecular Weight376.52 g/mol
Exact Mass376.23
IUPAC Name3-[(Z)-1-[4-cyclobutyl-2-fluoro-3-[2-(2-methylphenyl)ethyl]phenyl]prop-1-enyl]iminoprop-1-en-2-amine
SMILESC=C(N)/C=N/C(=C\C)c1ccc(C2CCC2)c(CCc2ccccc2C)c1F
InChIInChI=1S/C25H29FN2/c1-4-24(28-16-18(3)27)23-15-14-21(20-10-7-11-20)22(25(23)26)13-12-19-9-6-5-8-17(19)2/h4-6,8-9,14-16,20H,3,7,10-13,27H2,1-2H3/b24-4-,28-16+
InChIKeyDQFJPFNJYUSLLL-PSYLTIGXSA-N
XLogP6.09
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.52
LogP ≤ 56.09
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-2-fluoro-3-[2-(2-methylphenyl)ethyl]phenyl]prop-1-enyl]iminoprop-1-en-2-amine?
The IUPAC name of 3-[(Z)-1-[4-cyclobutyl-2-fluoro-3-[2-(2-methylphenyl)ethyl]phenyl]prop-1-enyl]iminoprop-1-en-2-amine (CID 139439332) is 3-[(Z)-1-[4-cyclobutyl-2-fluoro-3-[2-(2-methylphenyl)ethyl]phenyl]prop-1-enyl]iminoprop-1-en-2-amine.
What is the SMILES notation for 3-[(Z)-1-[4-cyclobutyl-2-fluoro-3-[2-(2-methylphenyl)ethyl]phenyl]prop-1-enyl]iminoprop-1-en-2-amine?
The canonical SMILES for 3-[(Z)-1-[4-cyclobutyl-2-fluoro-3-[2-(2-methylphenyl)ethyl]phenyl]prop-1-enyl]iminoprop-1-en-2-amine is C=C(N)/C=N/C(=C\C)c1ccc(C2CCC2)c(CCc2ccccc2C)c1F.
What is the InChIKey of 3-[(Z)-1-[4-cyclobutyl-2-fluoro-3-[2-(2-methylphenyl)ethyl]phenyl]prop-1-enyl]iminoprop-1-en-2-amine?
The InChIKey is DQFJPFNJYUSLLL-PSYLTIGXSA-N. The full InChI is InChI=1S/C25H29FN2/c1-4-24(28-16-18(3)27)23-15-14-21(20-10-7-11-20)22(25(23)26)13-12-19-9-6-5-8-17(19)2/h4-6,8-9,14-16,20H,3,7,10-13,27H2,1-2H3/b24-4-,28-16+.
What are the key properties of 3-[(Z)-1-[4-cyclobutyl-2-fluoro-3-[2-(2-methylphenyl)ethyl]phenyl]prop-1-enyl]iminoprop-1-en-2-amine?
3-[(Z)-1-[4-cyclobutyl-2-fluoro-3-[2-(2-methylphenyl)ethyl]phenyl]prop-1-enyl]iminoprop-1-en-2-amine has a molecular weight of 376.52 g/mol, XLogP of 6.09, 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-2-fluoro-3-[2-(2-methylphenyl)ethyl]phenyl]prop-1-enyl]iminoprop-1-en-2-amine is sourced from PubChem (CID 139439332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).