N-benzyl-N-[(E)-1-[4-(trifluoromethyl)phenyl]hept-2-enyl]hydroxylamine

C21H24F3NO — CID 10915452

IUPACN-benzyl-N-[(E)-1-[4-(trifluoromethyl)phenyl]hept-2-enyl]hydroxylamine
SMILESCCCC/C=C/C(c1ccc(C(F)(F)F)cc1)N(O)Cc1ccccc1
InChIInChI=1S/C21H24F3NO/c1-2-3-4-8-11-20(25(26)16-17-9-6-5-7-10-17)18-12-14-19(15-13-18)21(22,23)24/h5-15,20,26H,2-4,16H2,1H3/b11-8+
InChIKeyGDXGTGKUVOKQRB-DHZHZOJOSA-N
MW363.42 g/mol
LogP6.38
Rot. Bonds8

About N-benzyl-N-[(E)-1-[4-(trifluoromethyl)phenyl]hept-2-enyl]hydroxylamine

N-benzyl-N-[(E)-1-[4-(trifluoromethyl)phenyl]hept-2-enyl]hydroxylamine (PubChem CID 10915452) has the molecular formula C21H24F3NO and a molecular weight of 363.42 g/mol. Its IUPAC name is N-benzyl-N-[(E)-1-[4-(trifluoromethyl)phenyl]hept-2-enyl]hydroxylamine.

Molecular Properties

Compound NameN-benzyl-N-[(E)-1-[4-(trifluoromethyl)phenyl]hept-2-enyl]hydroxylamine
PubChem CID10915452
Molecular FormulaC21H24F3NO
Molecular Weight363.42 g/mol
Exact Mass363.18
IUPAC NameN-benzyl-N-[(E)-1-[4-(trifluoromethyl)phenyl]hept-2-enyl]hydroxylamine
SMILESCCCC/C=C/C(c1ccc(C(F)(F)F)cc1)N(O)Cc1ccccc1
InChIInChI=1S/C21H24F3NO/c1-2-3-4-8-11-20(25(26)16-17-9-6-5-7-10-17)18-12-14-19(15-13-18)21(22,23)24/h5-15,20,26H,2-4,16H2,1H3/b11-8+
InChIKeyGDXGTGKUVOKQRB-DHZHZOJOSA-N
XLogP6.38
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.42
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(E)-1-[4-(trifluoromethyl)phenyl]hept-2-enyl]hydroxylamine?
The IUPAC name of N-benzyl-N-[(E)-1-[4-(trifluoromethyl)phenyl]hept-2-enyl]hydroxylamine (CID 10915452) is N-benzyl-N-[(E)-1-[4-(trifluoromethyl)phenyl]hept-2-enyl]hydroxylamine.
What is the SMILES notation for N-benzyl-N-[(E)-1-[4-(trifluoromethyl)phenyl]hept-2-enyl]hydroxylamine?
The canonical SMILES for N-benzyl-N-[(E)-1-[4-(trifluoromethyl)phenyl]hept-2-enyl]hydroxylamine is CCCC/C=C/C(c1ccc(C(F)(F)F)cc1)N(O)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-[(E)-1-[4-(trifluoromethyl)phenyl]hept-2-enyl]hydroxylamine?
The InChIKey is GDXGTGKUVOKQRB-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H24F3NO/c1-2-3-4-8-11-20(25(26)16-17-9-6-5-7-10-17)18-12-14-19(15-13-18)21(22,23)24/h5-15,20,26H,2-4,16H2,1H3/b11-8+.
What are the key properties of N-benzyl-N-[(E)-1-[4-(trifluoromethyl)phenyl]hept-2-enyl]hydroxylamine?
N-benzyl-N-[(E)-1-[4-(trifluoromethyl)phenyl]hept-2-enyl]hydroxylamine has a molecular weight of 363.42 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(E)-1-[4-(trifluoromethyl)phenyl]hept-2-enyl]hydroxylamine is sourced from PubChem (CID 10915452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).