N-ethyl-4-[2-(trifluoromethoxy)phenyl]but-3-en-1-amine

C13H16F3NO — CID 79592283

IUPACN-ethyl-4-[2-(trifluoromethoxy)phenyl]but-3-en-1-amine
SMILESCCNCCC=Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C13H16F3NO/c1-2-17-10-6-5-8-11-7-3-4-9-12(11)18-13(14,15)16/h3-5,7-9,17H,2,6,10H2,1H3
InChIKeyQDBQEAOZOGWHTB-UHFFFAOYSA-N
MW259.27 g/mol
LogP3.60
Rot. Bonds6

About N-ethyl-4-[2-(trifluoromethoxy)phenyl]but-3-en-1-amine

N-ethyl-4-[2-(trifluoromethoxy)phenyl]but-3-en-1-amine (PubChem CID 79592283) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is N-ethyl-4-[2-(trifluoromethoxy)phenyl]but-3-en-1-amine.

Molecular Properties

Compound NameN-ethyl-4-[2-(trifluoromethoxy)phenyl]but-3-en-1-amine
PubChem CID79592283
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC NameN-ethyl-4-[2-(trifluoromethoxy)phenyl]but-3-en-1-amine
SMILESCCNCCC=Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C13H16F3NO/c1-2-17-10-6-5-8-11-7-3-4-9-12(11)18-13(14,15)16/h3-5,7-9,17H,2,6,10H2,1H3
InChIKeyQDBQEAOZOGWHTB-UHFFFAOYSA-N
XLogP3.60
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 ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-ethoxyphenyl)-N-ethylbut-3-en-1-amine
CID 79590816
[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl] formate
CID 173173507
N-ethyl-2-methyl-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-amine
CID 79340063
(E)-N-[[2-(trifluoromethoxy)phenyl]methyl]pent-3-en-1-amine
CID 115629021
(E)-4-(2,6-dimethoxyphenyl)-N-ethylbut-3-en-1-amine
CID 116811330
S-[3-[2-(trifluoromethoxy)phenyl]prop-2-enyl] ethanethioate
CID 169457765
(E)-N-ethyl-4-[2-[(Z)-prop-1-enyl]-3-pyridinyl]but-3-en-1-amine
CID 139569340
(E)-4-[2-(trifluoromethoxy)phenyl]but-3-en-2-ol
CID 103971309
3-(ethylamino)-N-[2-(trifluoromethoxy)phenyl]propanamide
CID 62832471
N-ethyl-4-isoquinolin-4-ylbut-3-en-1-amine
CID 79593389
2-[[2-(trifluoromethoxy)phenyl]methylidene]butan-1-ol
CID 79334281
4-(5-bromo-2-fluorophenyl)-N-ethylbut-3-en-1-amine
CID 79739424

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[2-(trifluoromethoxy)phenyl]but-3-en-1-amine?
The IUPAC name of N-ethyl-4-[2-(trifluoromethoxy)phenyl]but-3-en-1-amine (CID 79592283) is N-ethyl-4-[2-(trifluoromethoxy)phenyl]but-3-en-1-amine.
What is the SMILES notation for N-ethyl-4-[2-(trifluoromethoxy)phenyl]but-3-en-1-amine?
The canonical SMILES for N-ethyl-4-[2-(trifluoromethoxy)phenyl]but-3-en-1-amine is CCNCCC=Cc1ccccc1OC(F)(F)F.
What is the InChIKey of N-ethyl-4-[2-(trifluoromethoxy)phenyl]but-3-en-1-amine?
The InChIKey is QDBQEAOZOGWHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO/c1-2-17-10-6-5-8-11-7-3-4-9-12(11)18-13(14,15)16/h3-5,7-9,17H,2,6,10H2,1H3.
What are the key properties of N-ethyl-4-[2-(trifluoromethoxy)phenyl]but-3-en-1-amine?
N-ethyl-4-[2-(trifluoromethoxy)phenyl]but-3-en-1-amine has a molecular weight of 259.27 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[2-(trifluoromethoxy)phenyl]but-3-en-1-amine is sourced from PubChem (CID 79592283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).