N-[pyrimidin-5-yl-(2,3,4-trifluorophenyl)methyl]ethanamine

C13H12F3N3 — CID 115827042

IUPACN-[pyrimidin-5-yl-(2,3,4-trifluorophenyl)methyl]ethanamine
SMILESCCNC(c1cncnc1)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H12F3N3/c1-2-19-13(8-5-17-7-18-6-8)9-3-4-10(14)12(16)11(9)15/h3-7,13,19H,2H2,1H3
InChIKeyDWYWICWTIFTZJN-UHFFFAOYSA-N
MW267.25 g/mol
LogP2.59
Rot. Bonds4

About N-[pyrimidin-5-yl-(2,3,4-trifluorophenyl)methyl]ethanamine

N-[pyrimidin-5-yl-(2,3,4-trifluorophenyl)methyl]ethanamine (PubChem CID 115827042) has the molecular formula C13H12F3N3 and a molecular weight of 267.25 g/mol. Its IUPAC name is N-[pyrimidin-5-yl-(2,3,4-trifluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[pyrimidin-5-yl-(2,3,4-trifluorophenyl)methyl]ethanamine
PubChem CID115827042
Molecular FormulaC13H12F3N3
Molecular Weight267.25 g/mol
Exact Mass267.10
IUPAC NameN-[pyrimidin-5-yl-(2,3,4-trifluorophenyl)methyl]ethanamine
SMILESCCNC(c1cncnc1)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H12F3N3/c1-2-19-13(8-5-17-7-18-6-8)9-3-4-10(14)12(16)11(9)15/h3-7,13,19H,2H2,1H3
InChIKeyDWYWICWTIFTZJN-UHFFFAOYSA-N
XLogP2.59
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[(5-methoxy-3-pyridinyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 105025866
N-[(3,4-difluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 62964289
N-[(3-bromo-4-fluorophenyl)-pyrimidin-5-ylmethyl]ethanamine
CID 82809323
N-[(4-chloro-3-fluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 107993159
N-[(2-bromo-3,4-difluorophenyl)-(5-fluoro-3-pyridinyl)methyl]ethanamine
CID 107539207
N-[(2-chlorofuran-3-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 106692004
N-[pyridin-4-yl-(2,3,4-trifluorophenyl)methyl]propan-1-amine
CID 62963949
N-[(3,5-difluorophenyl)-pyrimidin-5-ylmethyl]ethanamine
CID 62491730
N-[(3-ethyl-2-pyridinyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 82732775
N-[(2-methylthiophen-3-yl)-pyrimidin-5-ylmethyl]ethanamine
CID 102923988
N-[(2,6-dichlorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 115855132
N-[(1-methylimidazol-4-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 107975197

Frequently Asked Questions

What is the IUPAC name of N-[pyrimidin-5-yl-(2,3,4-trifluorophenyl)methyl]ethanamine?
The IUPAC name of N-[pyrimidin-5-yl-(2,3,4-trifluorophenyl)methyl]ethanamine (CID 115827042) is N-[pyrimidin-5-yl-(2,3,4-trifluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[pyrimidin-5-yl-(2,3,4-trifluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[pyrimidin-5-yl-(2,3,4-trifluorophenyl)methyl]ethanamine is CCNC(c1cncnc1)c1ccc(F)c(F)c1F.
What is the InChIKey of N-[pyrimidin-5-yl-(2,3,4-trifluorophenyl)methyl]ethanamine?
The InChIKey is DWYWICWTIFTZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3/c1-2-19-13(8-5-17-7-18-6-8)9-3-4-10(14)12(16)11(9)15/h3-7,13,19H,2H2,1H3.
What are the key properties of N-[pyrimidin-5-yl-(2,3,4-trifluorophenyl)methyl]ethanamine?
N-[pyrimidin-5-yl-(2,3,4-trifluorophenyl)methyl]ethanamine has a molecular weight of 267.25 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[pyrimidin-5-yl-(2,3,4-trifluorophenyl)methyl]ethanamine is sourced from PubChem (CID 115827042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).