N-[(2-prop-2-ynoxyphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine

C14H16F3NO2 — CID 60733192

IUPACN-[(2-prop-2-ynoxyphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESC#CCOc1ccccc1CNCCOCC(F)(F)F
InChIInChI=1S/C14H16F3NO2/c1-2-8-20-13-6-4-3-5-12(13)10-18-7-9-19-11-14(15,16)17/h1,3-6,18H,7-11H2
InChIKeyKUHAFKJYVFFVJC-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.37
Rot. Bonds8

About N-[(2-prop-2-ynoxyphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine

N-[(2-prop-2-ynoxyphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 60733192) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is N-[(2-prop-2-ynoxyphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound NameN-[(2-prop-2-ynoxyphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID60733192
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC NameN-[(2-prop-2-ynoxyphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESC#CCOc1ccccc1CNCCOCC(F)(F)F
InChIInChI=1S/C14H16F3NO2/c1-2-8-20-13-6-4-3-5-12(13)10-18-7-9-19-11-14(15,16)17/h1,3-6,18H,7-11H2
InChIKeyKUHAFKJYVFFVJC-UHFFFAOYSA-N
XLogP2.37
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.37
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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Related Compounds

N-[(2-chlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 55031855
N-[[2-(difluoromethoxy)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 60732644
N'-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine
CID 119111480
2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]aniline
CID 66417301
2-cyclopentyl-N-[(2-prop-2-ynoxyphenyl)methyl]ethanamine
CID 60733626
N-[2-[(2-prop-2-ynoxyphenyl)methylamino]ethyl]methanesulfonamide
CID 28732455
3-methylsulfonyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 54904630
N-[(4-bromothiophen-2-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine
CID 60957191
2-[2-[[2-[2-[2-[[2-(2-hydroxyethoxy)phenyl]methylamino]ethoxy]ethoxy]ethylamino]methyl]phenoxy]ethanol
CID 102444898
2-[(2-prop-2-ynoxyphenyl)methylamino]acetamide
CID 28607461
N-[(2-ethoxyphenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 113240149
3-piperidin-1-yl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 28657649

Frequently Asked Questions

What is the IUPAC name of N-[(2-prop-2-ynoxyphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of N-[(2-prop-2-ynoxyphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (CID 60733192) is N-[(2-prop-2-ynoxyphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for N-[(2-prop-2-ynoxyphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for N-[(2-prop-2-ynoxyphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is C#CCOc1ccccc1CNCCOCC(F)(F)F.
What is the InChIKey of N-[(2-prop-2-ynoxyphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is KUHAFKJYVFFVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-2-8-20-13-6-4-3-5-12(13)10-18-7-9-19-11-14(15,16)17/h1,3-6,18H,7-11H2.
What are the key properties of N-[(2-prop-2-ynoxyphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
N-[(2-prop-2-ynoxyphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 287.28 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-prop-2-ynoxyphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 60733192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).