N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine

C13H16F3N3O — CID 110917072

IUPACN-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESFC(F)(F)c1cccc(OCCNC2=NCCCN2)c1
InChIInChI=1S/C13H16F3N3O/c14-13(15,16)10-3-1-4-11(9-10)20-8-7-19-12-17-5-2-6-18-12/h1,3-4,9H,2,5-8H2,(H2,17,18,19)
InChIKeyHTWULTWWTBGFKK-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.02
Rot. Bonds4

About N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine

N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine (PubChem CID 110917072) has the molecular formula C13H16F3N3O and a molecular weight of 287.28 g/mol. Its IUPAC name is N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
PubChem CID110917072
Molecular FormulaC13H16F3N3O
Molecular Weight287.28 g/mol
Exact Mass287.12
IUPAC NameN-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESFC(F)(F)c1cccc(OCCNC2=NCCCN2)c1
InChIInChI=1S/C13H16F3N3O/c14-13(15,16)10-3-1-4-11(9-10)20-8-7-19-12-17-5-2-6-18-12/h1,3-4,9H,2,5-8H2,(H2,17,18,19)
InChIKeyHTWULTWWTBGFKK-UHFFFAOYSA-N
XLogP2.02
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110935350
N-[2-(4-chlorophenoxy)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110917439
N-[2-[3-(trifluoromethyl)phenoxy]ethyl]aniline
CID 62597659
1-(trifluoromethyl)-3-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene
CID 2766200
N'-(1,4,5,6-tetrahydropyrimidin-2-yl)-N-[3-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine
CID 110917251
N-[3-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]benzamide
CID 173318243
N-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110935266
1-(3,3-dimethylbutoxy)-3-(trifluoromethyl)benzene
CID 58044614
N',N'-dimethyl-N-[3-[3-(trifluoromethyl)phenoxy]propyl]ethane-1,2-diamine
CID 2966014
N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110917962
2-morpholin-3-yl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]cyclopentan-1-amine
CID 120914273
2-[2-(3-tert-butylphenoxy)ethyl]-4,5-dihydro-1H-imidazole
CID 95457735

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The IUPAC name of N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine (CID 110917072) is N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine.
What is the SMILES notation for N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The canonical SMILES for N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine is FC(F)(F)c1cccc(OCCNC2=NCCCN2)c1.
What is the InChIKey of N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The InChIKey is HTWULTWWTBGFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O/c14-13(15,16)10-3-1-4-11(9-10)20-8-7-19-12-17-5-2-6-18-12/h1,3-4,9H,2,5-8H2,(H2,17,18,19).
What are the key properties of N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine has a molecular weight of 287.28 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine is sourced from PubChem (CID 110917072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).