N-[[4-[1-[(4,4-difluoro-5-methylhex-1-en-3-ylidene)amino]ethenyl]-2-methylphenyl]methyl]-3-fluoro-3-methylpentan-1-amine

C23H33F3N2 — CID 129275940

IUPACN-[[4-[1-[(4,4-difluoro-5-methylhex-1-en-3-ylidene)amino]ethenyl]-2-methylphenyl]methyl]-3-fluoro-3-methylpentan-1-amine
SMILESC=C/C(=N\C(=C)c1ccc(CNCCC(C)(F)CC)c(C)c1)C(F)(F)C(C)C
InChIInChI=1S/C23H33F3N2/c1-8-21(23(25,26)16(3)4)28-18(6)19-10-11-20(17(5)14-19)15-27-13-12-22(7,24)9-2/h8,10-11,14,16,27H,1,6,9,12-13,15H2,2-5,7H3/b28-21+
InChIKeyXIRNPOKUNAUBCB-SGWCAAJKSA-N
MW394.53 g/mol
LogP6.50
Rot. Bonds11

About N-[[4-[1-[(4,4-difluoro-5-methylhex-1-en-3-ylidene)amino]ethenyl]-2-methylphenyl]methyl]-3-fluoro-3-methylpentan-1-amine

N-[[4-[1-[(4,4-difluoro-5-methylhex-1-en-3-ylidene)amino]ethenyl]-2-methylphenyl]methyl]-3-fluoro-3-methylpentan-1-amine (PubChem CID 129275940) has the molecular formula C23H33F3N2 and a molecular weight of 394.53 g/mol. Its IUPAC name is N-[[4-[1-[(4,4-difluoro-5-methylhex-1-en-3-ylidene)amino]ethenyl]-2-methylphenyl]methyl]-3-fluoro-3-methylpentan-1-amine.

Molecular Properties

Compound NameN-[[4-[1-[(4,4-difluoro-5-methylhex-1-en-3-ylidene)amino]ethenyl]-2-methylphenyl]methyl]-3-fluoro-3-methylpentan-1-amine
PubChem CID129275940
Molecular FormulaC23H33F3N2
Molecular Weight394.53 g/mol
Exact Mass394.26
IUPAC NameN-[[4-[1-[(4,4-difluoro-5-methylhex-1-en-3-ylidene)amino]ethenyl]-2-methylphenyl]methyl]-3-fluoro-3-methylpentan-1-amine
SMILESC=C/C(=N\C(=C)c1ccc(CNCCC(C)(F)CC)c(C)c1)C(F)(F)C(C)C
InChIInChI=1S/C23H33F3N2/c1-8-21(23(25,26)16(3)4)28-18(6)19-10-11-20(17(5)14-19)15-27-13-12-22(7,24)9-2/h8,10-11,14,16,27H,1,6,9,12-13,15H2,2-5,7H3/b28-21+
InChIKeyXIRNPOKUNAUBCB-SGWCAAJKSA-N
XLogP6.50
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.53
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[1-[(4,4-difluoro-5-methylhex-1-en-3-ylidene)amino]ethenyl]-2-methylphenyl]methyl]-3-fluoro-3-methylpentan-1-amine?
The IUPAC name of N-[[4-[1-[(4,4-difluoro-5-methylhex-1-en-3-ylidene)amino]ethenyl]-2-methylphenyl]methyl]-3-fluoro-3-methylpentan-1-amine (CID 129275940) is N-[[4-[1-[(4,4-difluoro-5-methylhex-1-en-3-ylidene)amino]ethenyl]-2-methylphenyl]methyl]-3-fluoro-3-methylpentan-1-amine.
What is the SMILES notation for N-[[4-[1-[(4,4-difluoro-5-methylhex-1-en-3-ylidene)amino]ethenyl]-2-methylphenyl]methyl]-3-fluoro-3-methylpentan-1-amine?
The canonical SMILES for N-[[4-[1-[(4,4-difluoro-5-methylhex-1-en-3-ylidene)amino]ethenyl]-2-methylphenyl]methyl]-3-fluoro-3-methylpentan-1-amine is C=C/C(=N\C(=C)c1ccc(CNCCC(C)(F)CC)c(C)c1)C(F)(F)C(C)C.
What is the InChIKey of N-[[4-[1-[(4,4-difluoro-5-methylhex-1-en-3-ylidene)amino]ethenyl]-2-methylphenyl]methyl]-3-fluoro-3-methylpentan-1-amine?
The InChIKey is XIRNPOKUNAUBCB-SGWCAAJKSA-N. The full InChI is InChI=1S/C23H33F3N2/c1-8-21(23(25,26)16(3)4)28-18(6)19-10-11-20(17(5)14-19)15-27-13-12-22(7,24)9-2/h8,10-11,14,16,27H,1,6,9,12-13,15H2,2-5,7H3/b28-21+.
What are the key properties of N-[[4-[1-[(4,4-difluoro-5-methylhex-1-en-3-ylidene)amino]ethenyl]-2-methylphenyl]methyl]-3-fluoro-3-methylpentan-1-amine?
N-[[4-[1-[(4,4-difluoro-5-methylhex-1-en-3-ylidene)amino]ethenyl]-2-methylphenyl]methyl]-3-fluoro-3-methylpentan-1-amine has a molecular weight of 394.53 g/mol, XLogP of 6.50, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[1-[(4,4-difluoro-5-methylhex-1-en-3-ylidene)amino]ethenyl]-2-methylphenyl]methyl]-3-fluoro-3-methylpentan-1-amine is sourced from PubChem (CID 129275940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).