2-(3-chloro-4-fluorophenyl)-2-pyrimidin-4-ylethanamine

C12H11ClFN3 — CID 116833688

IUPAC2-(3-chloro-4-fluorophenyl)-2-pyrimidin-4-ylethanamine
SMILESNCC(c1ccc(F)c(Cl)c1)c1ccncn1
InChIInChI=1S/C12H11ClFN3/c13-10-5-8(1-2-11(10)14)9(6-15)12-3-4-16-7-17-12/h1-5,7,9H,6,15H2
InChIKeyFYFGXRKPQCTOFT-UHFFFAOYSA-N
MW251.69 g/mol
LogP2.36
Rot. Bonds3

About 2-(3-chloro-4-fluorophenyl)-2-pyrimidin-4-ylethanamine

2-(3-chloro-4-fluorophenyl)-2-pyrimidin-4-ylethanamine (PubChem CID 116833688) has the molecular formula C12H11ClFN3 and a molecular weight of 251.69 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-2-pyrimidin-4-ylethanamine.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-2-pyrimidin-4-ylethanamine
PubChem CID116833688
Molecular FormulaC12H11ClFN3
Molecular Weight251.69 g/mol
Exact Mass251.06
IUPAC Name2-(3-chloro-4-fluorophenyl)-2-pyrimidin-4-ylethanamine
SMILESNCC(c1ccc(F)c(Cl)c1)c1ccncn1
InChIInChI=1S/C12H11ClFN3/c13-10-5-8(1-2-11(10)14)9(6-15)12-3-4-16-7-17-12/h1-5,7,9H,6,15H2
InChIKeyFYFGXRKPQCTOFT-UHFFFAOYSA-N
XLogP2.36
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.69
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-4-fluorophenyl)-2-pyrimidin-4-ylacetonitrile
CID 116833289
5-(2-amino-1-pyrimidin-4-ylethyl)-1,3-dihydroindol-2-one
CID 116833671
2-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]-2-pyridin-4-ylethanamine
CID 89478221
(4-fluoro-3-methylphenyl)-pyrimidin-4-ylmethanamine
CID 63989151
2-(3,4-difluorophenyl)-2-pyrazin-2-ylethanamine
CID 116833741
2-(3,4-dichlorophenyl)-2-pyrimidin-2-ylethanamine
CID 75357405
1-(3-chloro-4-fluorophenyl)-N-(4-chlorophenyl)ethane-1,2-diamine
CID 81145659
1,3-diamino-1-(3-chloro-4-fluorophenyl)propan-2-ol
CID 116942560
2-(4-chloro-3-fluorophenyl)-1-pyrimidin-4-ylethanol
CID 107883575
3-amino-1-(3-chloro-4-fluorophenyl)-2-(3,4-dichlorophenyl)propan-1-ol
CID 82876687
2-(3-chlorophenyl)-2-pyridin-2-ylethanamine
CID 75357398
(1S)-1-(3-chloro-4-fluorophenyl)-3-fluoropropan-1-amine
CID 131492690

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-2-pyrimidin-4-ylethanamine?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-2-pyrimidin-4-ylethanamine (CID 116833688) is 2-(3-chloro-4-fluorophenyl)-2-pyrimidin-4-ylethanamine.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-2-pyrimidin-4-ylethanamine?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-2-pyrimidin-4-ylethanamine is NCC(c1ccc(F)c(Cl)c1)c1ccncn1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-2-pyrimidin-4-ylethanamine?
The InChIKey is FYFGXRKPQCTOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3/c13-10-5-8(1-2-11(10)14)9(6-15)12-3-4-16-7-17-12/h1-5,7,9H,6,15H2.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-2-pyrimidin-4-ylethanamine?
2-(3-chloro-4-fluorophenyl)-2-pyrimidin-4-ylethanamine has a molecular weight of 251.69 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-2-pyrimidin-4-ylethanamine is sourced from PubChem (CID 116833688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).