N-[[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]methyl]ethanamine

C13H16F3NO — CID 63319634

IUPACN-[[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESC=CCOc1ccc(CNCC)cc1C(F)(F)F
InChIInChI=1S/C13H16F3NO/c1-3-7-18-12-6-5-10(9-17-4-2)8-11(12)13(14,15)16/h3,5-6,8,17H,1,4,7,9H2,2H3
InChIKeyUPHNZQWTQYWCKH-UHFFFAOYSA-N
MW259.27 g/mol
LogP3.38
Rot. Bonds6

About N-[[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]methyl]ethanamine

N-[[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]methyl]ethanamine (PubChem CID 63319634) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is N-[[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]methyl]ethanamine
PubChem CID63319634
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC NameN-[[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESC=CCOc1ccc(CNCC)cc1C(F)(F)F
InChIInChI=1S/C13H16F3NO/c1-3-7-18-12-6-5-10(9-17-4-2)8-11(12)13(14,15)16/h3,5-6,8,17H,1,4,7,9H2,2H3
InChIKeyUPHNZQWTQYWCKH-UHFFFAOYSA-N
XLogP3.38
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 ≤ 53.38
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-[[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 80700225
N-[[4-but-3-ynoxy-3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 63319842
[4-(3-methylbut-2-enoxy)-3-(trifluoromethyl)phenyl]methanol
CID 55204148
N-[[4-ethoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
CID 63320023
N-[(3-fluoro-4-pent-4-enoxyphenyl)methyl]ethanamine
CID 107686829
N-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 117315144
N-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]propan-1-amine
CID 60883199
3-[[4-heptoxy-3-(trifluoromethyl)phenyl]methylamino]propan-1-ol
CID 143869125
2-methoxy-N-[[4-(2-methylprop-2-enoxy)-3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 63319465
N-[[4-butoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
CID 63320255
N-[(3-fluoro-4-hept-6-enoxyphenyl)methyl]ethanamine
CID 107686926
N-[[4-(cyclopropylmethoxy)-3-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 63320061

Frequently Asked Questions

What is the IUPAC name of N-[[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]methyl]ethanamine (CID 63319634) is N-[[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]methyl]ethanamine is C=CCOc1ccc(CNCC)cc1C(F)(F)F.
What is the InChIKey of N-[[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]methyl]ethanamine?
The InChIKey is UPHNZQWTQYWCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO/c1-3-7-18-12-6-5-10(9-17-4-2)8-11(12)13(14,15)16/h3,5-6,8,17H,1,4,7,9H2,2H3.
What are the key properties of N-[[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]methyl]ethanamine?
N-[[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]methyl]ethanamine has a molecular weight of 259.27 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 63319634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).