1-(5-fluoropyrimidin-2-yl)-N-[2-(trifluoromethoxy)ethyl]ethanamine

C9H11F4N3O — CID 163383452

IUPAC1-(5-fluoropyrimidin-2-yl)-N-[2-(trifluoromethoxy)ethyl]ethanamine
SMILESCC(NCCOC(F)(F)F)c1ncc(F)cn1
InChIInChI=1S/C9H11F4N3O/c1-6(8-15-4-7(10)5-16-8)14-2-3-17-9(11,12)13/h4-6,14H,2-3H2,1H3
InChIKeyMZJROFPWCYQHOQ-UHFFFAOYSA-N
MW253.20 g/mol
LogP1.80
Rot. Bonds5

About 1-(5-fluoropyrimidin-2-yl)-N-[2-(trifluoromethoxy)ethyl]ethanamine

1-(5-fluoropyrimidin-2-yl)-N-[2-(trifluoromethoxy)ethyl]ethanamine (PubChem CID 163383452) has the molecular formula C9H11F4N3O and a molecular weight of 253.20 g/mol. Its IUPAC name is 1-(5-fluoropyrimidin-2-yl)-N-[2-(trifluoromethoxy)ethyl]ethanamine.

Molecular Properties

Compound Name1-(5-fluoropyrimidin-2-yl)-N-[2-(trifluoromethoxy)ethyl]ethanamine
PubChem CID163383452
Molecular FormulaC9H11F4N3O
Molecular Weight253.20 g/mol
Exact Mass253.08
IUPAC Name1-(5-fluoropyrimidin-2-yl)-N-[2-(trifluoromethoxy)ethyl]ethanamine
SMILESCC(NCCOC(F)(F)F)c1ncc(F)cn1
InChIInChI=1S/C9H11F4N3O/c1-6(8-15-4-7(10)5-16-8)14-2-3-17-9(11,12)13/h4-6,14H,2-3H2,1H3
InChIKeyMZJROFPWCYQHOQ-UHFFFAOYSA-N
XLogP1.80
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.20
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-pyridin-2-yl-N-[2-(trifluoromethoxy)ethyl]ethanamine
CID 81407500
4-methyl-3-[2-(trifluoromethoxy)ethylamino]pentan-1-ol
CID 107470448
(3R,4R)-4-(5-fluoropyrimidin-2-yl)-1-methoxypentane-3-thiol
CID 155417580
1-(5-fluoropyrimidin-2-yl)ethanamine
CID 50994814
2-[1-(5-fluoro-2-pyridinyl)ethylamino]ethyl carbamate
CID 83209734
5-fluoro-N-[(2S)-1-fluoropropan-2-yl]pyrimidin-2-amine
CID 130713087
5-fluoro-2-(3-methylbutoxy)pyrimidine
CID 176962478
S-[2-(5-fluoropyrimidin-2-yl)propyl]thiohydroxylamine
CID 142359365
1-(5-fluoro-3-pyridinyl)-N-(2-propan-2-yloxyethyl)ethanamine
CID 75502451
1-(2,4-difluorophenyl)-N-(2-methoxyethyl)ethanamine
CID 43177273
1-(4-fluorophenyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]ethanamine
CID 104561982
4,4-dimethyl-3-[2-(trifluoromethoxy)ethylamino]pentan-1-ol
CID 107470442

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoropyrimidin-2-yl)-N-[2-(trifluoromethoxy)ethyl]ethanamine?
The IUPAC name of 1-(5-fluoropyrimidin-2-yl)-N-[2-(trifluoromethoxy)ethyl]ethanamine (CID 163383452) is 1-(5-fluoropyrimidin-2-yl)-N-[2-(trifluoromethoxy)ethyl]ethanamine.
What is the SMILES notation for 1-(5-fluoropyrimidin-2-yl)-N-[2-(trifluoromethoxy)ethyl]ethanamine?
The canonical SMILES for 1-(5-fluoropyrimidin-2-yl)-N-[2-(trifluoromethoxy)ethyl]ethanamine is CC(NCCOC(F)(F)F)c1ncc(F)cn1.
What is the InChIKey of 1-(5-fluoropyrimidin-2-yl)-N-[2-(trifluoromethoxy)ethyl]ethanamine?
The InChIKey is MZJROFPWCYQHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F4N3O/c1-6(8-15-4-7(10)5-16-8)14-2-3-17-9(11,12)13/h4-6,14H,2-3H2,1H3.
What are the key properties of 1-(5-fluoropyrimidin-2-yl)-N-[2-(trifluoromethoxy)ethyl]ethanamine?
1-(5-fluoropyrimidin-2-yl)-N-[2-(trifluoromethoxy)ethyl]ethanamine has a molecular weight of 253.20 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoropyrimidin-2-yl)-N-[2-(trifluoromethoxy)ethyl]ethanamine is sourced from PubChem (CID 163383452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).