N-[[4-but-3-ynoxy-3-(trifluoromethyl)phenyl]methyl]ethanamine

C14H16F3NO — CID 63319842

IUPACN-[[4-but-3-ynoxy-3-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESC#CCCOc1ccc(CNCC)cc1C(F)(F)F
InChIInChI=1S/C14H16F3NO/c1-3-5-8-19-13-7-6-11(10-18-4-2)9-12(13)14(15,16)17/h1,6-7,9,18H,4-5,8,10H2,2H3
InChIKeyZORHNMRWPWUNNQ-UHFFFAOYSA-N
MW271.28 g/mol
LogP3.22
Rot. Bonds6

About N-[[4-but-3-ynoxy-3-(trifluoromethyl)phenyl]methyl]ethanamine

N-[[4-but-3-ynoxy-3-(trifluoromethyl)phenyl]methyl]ethanamine (PubChem CID 63319842) has the molecular formula C14H16F3NO and a molecular weight of 271.28 g/mol. Its IUPAC name is N-[[4-but-3-ynoxy-3-(trifluoromethyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-but-3-ynoxy-3-(trifluoromethyl)phenyl]methyl]ethanamine
PubChem CID63319842
Molecular FormulaC14H16F3NO
Molecular Weight271.28 g/mol
Exact Mass271.12
IUPAC NameN-[[4-but-3-ynoxy-3-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESC#CCCOc1ccc(CNCC)cc1C(F)(F)F
InChIInChI=1S/C14H16F3NO/c1-3-5-8-19-13-7-6-11(10-18-4-2)9-12(13)14(15,16)17/h1,6-7,9,18H,4-5,8,10H2,2H3
InChIKeyZORHNMRWPWUNNQ-UHFFFAOYSA-N
XLogP3.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-but-3-ynoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
CID 63320118
N-[[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 80700225
N-[[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 63319634
N-[[4-butoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
CID 63320255
N-[(3-bromo-4-but-3-ynoxyphenyl)methyl]propan-1-amine
CID 55250050
N-[(4-but-3-ynoxy-3-ethoxyphenyl)methyl]propan-1-amine
CID 60881839
3-[[4-heptoxy-3-(trifluoromethyl)phenyl]methylamino]propan-1-ol
CID 143869125
N-[[4-ethoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
CID 63320023
N-[(2-but-3-ynoxyphenyl)methyl]ethanamine
CID 60881032
N-[[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 81107133
N-[(4-but-3-ynoxy-3-methoxyphenyl)methyl]-2-methoxyethanamine
CID 63056072
N-[[4-butoxy-3-(trifluoromethyl)phenyl]methyl]propan-2-amine
CID 63319928

Frequently Asked Questions

What is the IUPAC name of N-[[4-but-3-ynoxy-3-(trifluoromethyl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[4-but-3-ynoxy-3-(trifluoromethyl)phenyl]methyl]ethanamine (CID 63319842) is N-[[4-but-3-ynoxy-3-(trifluoromethyl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-but-3-ynoxy-3-(trifluoromethyl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-but-3-ynoxy-3-(trifluoromethyl)phenyl]methyl]ethanamine is C#CCCOc1ccc(CNCC)cc1C(F)(F)F.
What is the InChIKey of N-[[4-but-3-ynoxy-3-(trifluoromethyl)phenyl]methyl]ethanamine?
The InChIKey is ZORHNMRWPWUNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO/c1-3-5-8-19-13-7-6-11(10-18-4-2)9-12(13)14(15,16)17/h1,6-7,9,18H,4-5,8,10H2,2H3.
What are the key properties of N-[[4-but-3-ynoxy-3-(trifluoromethyl)phenyl]methyl]ethanamine?
N-[[4-but-3-ynoxy-3-(trifluoromethyl)phenyl]methyl]ethanamine has a molecular weight of 271.28 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-but-3-ynoxy-3-(trifluoromethyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 63319842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).