N-benzyl-N-(1,1,1-trifluorohept-2-yn-4-yl)hydroxylamine

C14H16F3NO — CID 102287810

IUPACN-benzyl-N-(1,1,1-trifluorohept-2-yn-4-yl)hydroxylamine
SMILESCCCC(C#CC(F)(F)F)N(O)Cc1ccccc1
InChIInChI=1S/C14H16F3NO/c1-2-6-13(9-10-14(15,16)17)18(19)11-12-7-4-3-5-8-12/h3-5,7-8,13,19H,2,6,11H2,1H3
InChIKeyZQKZNMZPNXBXSA-UHFFFAOYSA-N
MW271.28 g/mol
LogP3.61
Rot. Bonds5

About N-benzyl-N-(1,1,1-trifluorohept-2-yn-4-yl)hydroxylamine

N-benzyl-N-(1,1,1-trifluorohept-2-yn-4-yl)hydroxylamine (PubChem CID 102287810) has the molecular formula C14H16F3NO and a molecular weight of 271.28 g/mol. Its IUPAC name is N-benzyl-N-(1,1,1-trifluorohept-2-yn-4-yl)hydroxylamine.

Molecular Properties

Compound NameN-benzyl-N-(1,1,1-trifluorohept-2-yn-4-yl)hydroxylamine
PubChem CID102287810
Molecular FormulaC14H16F3NO
Molecular Weight271.28 g/mol
Exact Mass271.12
IUPAC NameN-benzyl-N-(1,1,1-trifluorohept-2-yn-4-yl)hydroxylamine
SMILESCCCC(C#CC(F)(F)F)N(O)Cc1ccccc1
InChIInChI=1S/C14H16F3NO/c1-2-6-13(9-10-14(15,16)17)18(19)11-12-7-4-3-5-8-12/h3-5,7-8,13,19H,2,6,11H2,1H3
InChIKeyZQKZNMZPNXBXSA-UHFFFAOYSA-N
XLogP3.61
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(1,1,1-trifluorohept-2-yn-4-yl)hydroxylamine?
The IUPAC name of N-benzyl-N-(1,1,1-trifluorohept-2-yn-4-yl)hydroxylamine (CID 102287810) is N-benzyl-N-(1,1,1-trifluorohept-2-yn-4-yl)hydroxylamine.
What is the SMILES notation for N-benzyl-N-(1,1,1-trifluorohept-2-yn-4-yl)hydroxylamine?
The canonical SMILES for N-benzyl-N-(1,1,1-trifluorohept-2-yn-4-yl)hydroxylamine is CCCC(C#CC(F)(F)F)N(O)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-(1,1,1-trifluorohept-2-yn-4-yl)hydroxylamine?
The InChIKey is ZQKZNMZPNXBXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO/c1-2-6-13(9-10-14(15,16)17)18(19)11-12-7-4-3-5-8-12/h3-5,7-8,13,19H,2,6,11H2,1H3.
What are the key properties of N-benzyl-N-(1,1,1-trifluorohept-2-yn-4-yl)hydroxylamine?
N-benzyl-N-(1,1,1-trifluorohept-2-yn-4-yl)hydroxylamine has a molecular weight of 271.28 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(1,1,1-trifluorohept-2-yn-4-yl)hydroxylamine is sourced from PubChem (CID 102287810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).