N-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine

C12H14F2N4 — CID 43702979

IUPACN-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCC(NCc1ccc(F)cc1F)c1nncn1C
InChIInChI=1S/C12H14F2N4/c1-8(12-17-16-7-18(12)2)15-6-9-3-4-10(13)5-11(9)14/h3-5,7-8,15H,6H2,1-2H3
InChIKeyOQFZEOYVCDNOIE-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.94
Rot. Bonds4

About N-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine

N-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 43702979) has the molecular formula C12H14F2N4 and a molecular weight of 252.27 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID43702979
Molecular FormulaC12H14F2N4
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC NameN-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCC(NCc1ccc(F)cc1F)c1nncn1C
InChIInChI=1S/C12H14F2N4/c1-8(12-17-16-7-18(12)2)15-6-9-3-4-10(13)5-11(9)14/h3-5,7-8,15H,6H2,1-2H3
InChIKeyOQFZEOYVCDNOIE-UHFFFAOYSA-N
XLogP1.94
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine (CID 43702979) is N-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine is CC(NCc1ccc(F)cc1F)c1nncn1C.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is OQFZEOYVCDNOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4/c1-8(12-17-16-7-18(12)2)15-6-9-3-4-10(13)5-11(9)14/h3-5,7-8,15H,6H2,1-2H3.
What are the key properties of N-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
N-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 252.27 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 43702979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).