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

C13H16F3NO — CID 115815205

IUPACN-ethyl-1-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine
SMILESC=CCC(NCC)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO/c1-3-5-12(17-4-2)10-6-8-11(9-7-10)18-13(14,15)16/h3,6-9,12,17H,1,4-5H2,2H3
InChIKeySGUUBRIXXUJXOA-UHFFFAOYSA-N
MW259.27 g/mol
LogP3.81
Rot. Bonds6

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

N-ethyl-1-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine (PubChem CID 115815205) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is N-ethyl-1-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine.

Molecular Properties

Compound NameN-ethyl-1-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine
PubChem CID115815205
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC NameN-ethyl-1-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine
SMILESC=CCC(NCC)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO/c1-3-5-12(17-4-2)10-6-8-11(9-7-10)18-13(14,15)16/h3,6-9,12,17H,1,4-5H2,2H3
InChIKeySGUUBRIXXUJXOA-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-1-[4-(trifluoromethoxy)phenyl]pent-4-en-1-amine
CID 104987768
N-ethyl-1-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 114980102
N-ethyl-1-(4-propan-2-yloxyphenyl)but-3-en-1-amine
CID 116660776
N-ethyl-4-methyl-1-[4-(trifluoromethoxy)phenyl]pent-4-en-1-amine
CID 105039774
N-ethyl-1-(4-propan-2-ylphenyl)but-3-en-1-amine
CID 61380125
N-ethyl-1-[4-(trifluoromethoxy)phenyl]ethanamine
CID 24697408
N-ethyl-1-(4-phenylphenyl)but-3-en-1-amine
CID 116660811
(1S)-1-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride
CID 171227266
(1R)-N-methyl-1-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 141191403
N-ethyl-2-(furan-2-yl)-1-[4-(trifluoromethoxy)phenyl]ethanamine
CID 105029616
1-(6-bromonaphthalen-2-yl)-N-ethylbut-3-en-1-amine
CID 115814062
1-[4-(trifluoromethoxy)phenyl]hex-5-enylhydrazine
CID 105311316

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine?
The IUPAC name of N-ethyl-1-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine (CID 115815205) is N-ethyl-1-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine.
What is the SMILES notation for N-ethyl-1-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine?
The canonical SMILES for N-ethyl-1-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine is C=CCC(NCC)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-ethyl-1-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine?
The InChIKey is SGUUBRIXXUJXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO/c1-3-5-12(17-4-2)10-6-8-11(9-7-10)18-13(14,15)16/h3,6-9,12,17H,1,4-5H2,2H3.
What are the key properties of N-ethyl-1-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine?
N-ethyl-1-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine has a molecular weight of 259.27 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine is sourced from PubChem (CID 115815205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).