N-[(E)-hept-4-enyl]-N-methoxy-3-(trifluoromethyl)benzamide

C16H20F3NO2 — CID 162587999

IUPACN-[(E)-hept-4-enyl]-N-methoxy-3-(trifluoromethyl)benzamide
SMILESCC/C=C/CCCN(OC)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H20F3NO2/c1-3-4-5-6-7-11-20(22-2)15(21)13-9-8-10-14(12-13)16(17,18)19/h4-5,8-10,12H,3,6-7,11H2,1-2H3/b5-4+
InChIKeyNSQDXUNMNHYSLZ-SNAWJCMRSA-N
MW315.34 g/mol
LogP4.46
Rot. Bonds7

About N-[(E)-hept-4-enyl]-N-methoxy-3-(trifluoromethyl)benzamide

N-[(E)-hept-4-enyl]-N-methoxy-3-(trifluoromethyl)benzamide (PubChem CID 162587999) has the molecular formula C16H20F3NO2 and a molecular weight of 315.34 g/mol. Its IUPAC name is N-[(E)-hept-4-enyl]-N-methoxy-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(E)-hept-4-enyl]-N-methoxy-3-(trifluoromethyl)benzamide
PubChem CID162587999
Molecular FormulaC16H20F3NO2
Molecular Weight315.34 g/mol
Exact Mass315.14
IUPAC NameN-[(E)-hept-4-enyl]-N-methoxy-3-(trifluoromethyl)benzamide
SMILESCC/C=C/CCCN(OC)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H20F3NO2/c1-3-4-5-6-7-11-20(22-2)15(21)13-9-8-10-14(12-13)16(17,18)19/h4-5,8-10,12H,3,6-7,11H2,1-2H3/b5-4+
InChIKeyNSQDXUNMNHYSLZ-SNAWJCMRSA-N
XLogP4.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 54.46
H-Bond Donors ≤ 50
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-[(E)-hept-4-enyl]-N-methoxy-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(E)-hept-4-enyl]-N-methoxy-3-(trifluoromethyl)benzamide (CID 162587999) is N-[(E)-hept-4-enyl]-N-methoxy-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(E)-hept-4-enyl]-N-methoxy-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(E)-hept-4-enyl]-N-methoxy-3-(trifluoromethyl)benzamide is CC/C=C/CCCN(OC)C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(E)-hept-4-enyl]-N-methoxy-3-(trifluoromethyl)benzamide?
The InChIKey is NSQDXUNMNHYSLZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H20F3NO2/c1-3-4-5-6-7-11-20(22-2)15(21)13-9-8-10-14(12-13)16(17,18)19/h4-5,8-10,12H,3,6-7,11H2,1-2H3/b5-4+.
What are the key properties of N-[(E)-hept-4-enyl]-N-methoxy-3-(trifluoromethyl)benzamide?
N-[(E)-hept-4-enyl]-N-methoxy-3-(trifluoromethyl)benzamide has a molecular weight of 315.34 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-hept-4-enyl]-N-methoxy-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 162587999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).