N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine

C13H16F3N3O — CID 110914624

IUPACN-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESFC(F)(F)COc1ccc(CNC2=NCCCN2)cc1
InChIInChI=1S/C13H16F3N3O/c14-13(15,16)9-20-11-4-2-10(3-5-11)8-19-12-17-6-1-7-18-12/h2-5H,1,6-9H2,(H2,17,18,19)
InChIKeyIZHNCTRRCRGJQA-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.07
Rot. Bonds4

About N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine

N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine (PubChem CID 110914624) has the molecular formula C13H16F3N3O and a molecular weight of 287.29 g/mol. Its IUPAC name is N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine.

Molecular Properties

Compound NameN-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
PubChem CID110914624
Molecular FormulaC13H16F3N3O
Molecular Weight287.29 g/mol
Exact Mass287.12
IUPAC NameN-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESFC(F)(F)COc1ccc(CNC2=NCCCN2)cc1
InChIInChI=1S/C13H16F3N3O/c14-13(15,16)9-20-11-4-2-10(3-5-11)8-19-12-17-6-1-7-18-12/h2-5H,1,6-9H2,(H2,17,18,19)
InChIKeyIZHNCTRRCRGJQA-UHFFFAOYSA-N
XLogP2.07
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110916050
N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110917962
N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 119112763
N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110915084
N-[[4-(dimethylamino)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 75480286
N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110914207
N-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 111465916
N-[2-[4-(trifluoromethoxy)phenyl]ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine
CID 166241988
N,N-dimethyl-4-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzenesulfonamide
CID 110917546
N-[(4-pyrazol-1-ylphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110916115
2-ethoxy-4-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenol
CID 110935572
1-[4-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]pyrrolidin-2-one
CID 110914080

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The IUPAC name of N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine (CID 110914624) is N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine.
What is the SMILES notation for N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The canonical SMILES for N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine is FC(F)(F)COc1ccc(CNC2=NCCCN2)cc1.
What is the InChIKey of N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The InChIKey is IZHNCTRRCRGJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O/c14-13(15,16)9-20-11-4-2-10(3-5-11)8-19-12-17-6-1-7-18-12/h2-5H,1,6-9H2,(H2,17,18,19).
What are the key properties of N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine has a molecular weight of 287.29 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine is sourced from PubChem (CID 110914624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).