3-[2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]prop-2-yn-1-amine

C14H16F3NO2 — CID 83134968

IUPAC3-[2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]prop-2-yn-1-amine
SMILESCc1cc(OCCOCC(F)(F)F)ccc1C#CCN
InChIInChI=1S/C14H16F3NO2/c1-11-9-13(5-4-12(11)3-2-6-18)20-8-7-19-10-14(15,16)17/h4-5,9H,6-8,10,18H2,1H3
InChIKeyLIFRRCHCCQWMPC-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.26
Rot. Bonds5

About 3-[2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]prop-2-yn-1-amine

3-[2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]prop-2-yn-1-amine (PubChem CID 83134968) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is 3-[2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]prop-2-yn-1-amine
PubChem CID83134968
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Name3-[2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]prop-2-yn-1-amine
SMILESCc1cc(OCCOCC(F)(F)F)ccc1C#CCN
InChIInChI=1S/C14H16F3NO2/c1-11-9-13(5-4-12(11)3-2-6-18)20-8-7-19-10-14(15,16)17/h4-5,9H,6-8,10,18H2,1H3
InChIKeyLIFRRCHCCQWMPC-UHFFFAOYSA-N
XLogP2.26
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]prop-2-yn-1-amine (CID 83134968) is 3-[2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]prop-2-yn-1-amine is Cc1cc(OCCOCC(F)(F)F)ccc1C#CCN.
What is the InChIKey of 3-[2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]prop-2-yn-1-amine?
The InChIKey is LIFRRCHCCQWMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-11-9-13(5-4-12(11)3-2-6-18)20-8-7-19-10-14(15,16)17/h4-5,9H,6-8,10,18H2,1H3.
What are the key properties of 3-[2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]prop-2-yn-1-amine?
3-[2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]prop-2-yn-1-amine has a molecular weight of 287.28 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 83134968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).