(E)-N-[[2-(trifluoromethoxy)phenyl]methyl]pent-3-en-1-amine

C13H16F3NO — CID 115629021

IUPAC(E)-N-[[2-(trifluoromethoxy)phenyl]methyl]pent-3-en-1-amine
SMILESC/C=C/CCNCc1ccccc1OC(F)(F)F
InChIInChI=1S/C13H16F3NO/c1-2-3-6-9-17-10-11-7-4-5-8-12(11)18-13(14,15)16/h2-5,7-8,17H,6,9-10H2,1H3/b3-2+
InChIKeyBQNWWHIKMBPYLN-NSCUHMNNSA-N
MW259.27 g/mol
LogP3.64
Rot. Bonds6

About (E)-N-[[2-(trifluoromethoxy)phenyl]methyl]pent-3-en-1-amine

(E)-N-[[2-(trifluoromethoxy)phenyl]methyl]pent-3-en-1-amine (PubChem CID 115629021) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is (E)-N-[[2-(trifluoromethoxy)phenyl]methyl]pent-3-en-1-amine.

Molecular Properties

Compound Name(E)-N-[[2-(trifluoromethoxy)phenyl]methyl]pent-3-en-1-amine
PubChem CID115629021
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC Name(E)-N-[[2-(trifluoromethoxy)phenyl]methyl]pent-3-en-1-amine
SMILESC/C=C/CCNCc1ccccc1OC(F)(F)F
InChIInChI=1S/C13H16F3NO/c1-2-3-6-9-17-10-11-7-4-5-8-12(11)18-13(14,15)16/h2-5,7-8,17H,6,9-10H2,1H3/b3-2+
InChIKeyBQNWWHIKMBPYLN-NSCUHMNNSA-N
XLogP3.64
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 53.64
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'}

Analyze (E)-N-[[2-(trifluoromethoxy)phenyl]methyl]pent-3-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(trifluoromethoxy)phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine
CID 112803590
2-methyl-1-[(E)-pent-3-enyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111587694
N',N'-dimethyl-N-[[2-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine
CID 16775609
N-[[2-(trifluoromethoxy)phenyl]methyl]octan-1-amine
CID 115566606
1-(2-methylphenyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine
CID 60699442
4-methylsulfanyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butan-1-amine
CID 115639279
6-[[2-(trifluoromethoxy)phenyl]methylamino]hexan-1-ol
CID 103924217
3-propan-2-yloxy-N-[[2-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 28726645
2,3,3-trimethyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butan-1-amine
CID 83142342
(E)-N-[(2,3-difluorophenyl)methyl]pent-3-en-1-amine
CID 115629131
N-[[2-(trifluoromethoxy)phenyl]methyl]hydroxylamine
CID 82684299
3-cyclopentyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 106008246

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[2-(trifluoromethoxy)phenyl]methyl]pent-3-en-1-amine?
The IUPAC name of (E)-N-[[2-(trifluoromethoxy)phenyl]methyl]pent-3-en-1-amine (CID 115629021) is (E)-N-[[2-(trifluoromethoxy)phenyl]methyl]pent-3-en-1-amine.
What is the SMILES notation for (E)-N-[[2-(trifluoromethoxy)phenyl]methyl]pent-3-en-1-amine?
The canonical SMILES for (E)-N-[[2-(trifluoromethoxy)phenyl]methyl]pent-3-en-1-amine is C/C=C/CCNCc1ccccc1OC(F)(F)F.
What is the InChIKey of (E)-N-[[2-(trifluoromethoxy)phenyl]methyl]pent-3-en-1-amine?
The InChIKey is BQNWWHIKMBPYLN-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H16F3NO/c1-2-3-6-9-17-10-11-7-4-5-8-12(11)18-13(14,15)16/h2-5,7-8,17H,6,9-10H2,1H3/b3-2+.
What are the key properties of (E)-N-[[2-(trifluoromethoxy)phenyl]methyl]pent-3-en-1-amine?
(E)-N-[[2-(trifluoromethoxy)phenyl]methyl]pent-3-en-1-amine has a molecular weight of 259.27 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[2-(trifluoromethoxy)phenyl]methyl]pent-3-en-1-amine is sourced from PubChem (CID 115629021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).