1-[3-(difluoromethoxy)phenyl]-N-(pyrimidin-4-ylmethyl)ethanamine

C14H15F2N3O — CID 62759490

IUPAC1-[3-(difluoromethoxy)phenyl]-N-(pyrimidin-4-ylmethyl)ethanamine
SMILESCC(NCc1ccncn1)c1cccc(OC(F)F)c1
InChIInChI=1S/C14H15F2N3O/c1-10(18-8-12-5-6-17-9-19-12)11-3-2-4-13(7-11)20-14(15)16/h2-7,9-10,14,18H,8H2,1H3
InChIKeyUBBOWYNVGSKIJQ-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.93
Rot. Bonds6

About 1-[3-(difluoromethoxy)phenyl]-N-(pyrimidin-4-ylmethyl)ethanamine

1-[3-(difluoromethoxy)phenyl]-N-(pyrimidin-4-ylmethyl)ethanamine (PubChem CID 62759490) has the molecular formula C14H15F2N3O and a molecular weight of 279.29 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)phenyl]-N-(pyrimidin-4-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)phenyl]-N-(pyrimidin-4-ylmethyl)ethanamine
PubChem CID62759490
Molecular FormulaC14H15F2N3O
Molecular Weight279.29 g/mol
Exact Mass279.12
IUPAC Name1-[3-(difluoromethoxy)phenyl]-N-(pyrimidin-4-ylmethyl)ethanamine
SMILESCC(NCc1ccncn1)c1cccc(OC(F)F)c1
InChIInChI=1S/C14H15F2N3O/c1-10(18-8-12-5-6-17-9-19-12)11-3-2-4-13(7-11)20-14(15)16/h2-7,9-10,14,18H,8H2,1H3
InChIKeyUBBOWYNVGSKIJQ-UHFFFAOYSA-N
XLogP2.93
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(pyrimidin-4-ylmethyl)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 62747287
1-[3-(difluoromethoxy)phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
CID 54884781
1-(4-propan-2-yloxyphenyl)-N-(pyrimidin-4-ylmethyl)ethanamine
CID 62759306
1-pyridin-4-yl-N-(pyrimidin-4-ylmethyl)ethanamine
CID 62760038
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-difluoroethanamine
CID 113303620
1-(4-ethoxyphenyl)-N-(pyrimidin-4-ylmethyl)ethanamine
CID 62748905
1-[1-[3-(difluoromethoxy)phenyl]ethylamino]propan-2-ol
CID 43499288
1-[3-(difluoromethoxy)phenyl]-N-(2-ethoxyethyl)ethanamine
CID 43590715
1-[3-(difluoromethoxy)phenyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 61014859
N-(pyrimidin-4-ylmethyl)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 62748716
N-[1-[3-(difluoromethoxy)phenyl]ethyl]prop-2-en-1-amine
CID 43200528
6-[1-[3-(difluoromethoxy)phenyl]ethylamino]hexan-1-ol
CID 103913178

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)phenyl]-N-(pyrimidin-4-ylmethyl)ethanamine?
The IUPAC name of 1-[3-(difluoromethoxy)phenyl]-N-(pyrimidin-4-ylmethyl)ethanamine (CID 62759490) is 1-[3-(difluoromethoxy)phenyl]-N-(pyrimidin-4-ylmethyl)ethanamine.
What is the SMILES notation for 1-[3-(difluoromethoxy)phenyl]-N-(pyrimidin-4-ylmethyl)ethanamine?
The canonical SMILES for 1-[3-(difluoromethoxy)phenyl]-N-(pyrimidin-4-ylmethyl)ethanamine is CC(NCc1ccncn1)c1cccc(OC(F)F)c1.
What is the InChIKey of 1-[3-(difluoromethoxy)phenyl]-N-(pyrimidin-4-ylmethyl)ethanamine?
The InChIKey is UBBOWYNVGSKIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3O/c1-10(18-8-12-5-6-17-9-19-12)11-3-2-4-13(7-11)20-14(15)16/h2-7,9-10,14,18H,8H2,1H3.
What are the key properties of 1-[3-(difluoromethoxy)phenyl]-N-(pyrimidin-4-ylmethyl)ethanamine?
1-[3-(difluoromethoxy)phenyl]-N-(pyrimidin-4-ylmethyl)ethanamine has a molecular weight of 279.29 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)phenyl]-N-(pyrimidin-4-ylmethyl)ethanamine is sourced from PubChem (CID 62759490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).