4-(2,2-difluoroethoxy)-N-(pyrimidin-2-ylmethyl)aniline

C13H13F2N3O — CID 167970725

IUPAC4-(2,2-difluoroethoxy)-N-(pyrimidin-2-ylmethyl)aniline
SMILESFC(F)COc1ccc(NCc2ncccn2)cc1
InChIInChI=1S/C13H13F2N3O/c14-12(15)9-19-11-4-2-10(3-5-11)18-8-13-16-6-1-7-17-13/h1-7,12,18H,8-9H2
InChIKeyUARQTLMOQZKQSV-UHFFFAOYSA-N
MW265.26 g/mol
LogP2.73
Rot. Bonds6

About 4-(2,2-difluoroethoxy)-N-(pyrimidin-2-ylmethyl)aniline

4-(2,2-difluoroethoxy)-N-(pyrimidin-2-ylmethyl)aniline (PubChem CID 167970725) has the molecular formula C13H13F2N3O and a molecular weight of 265.26 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)-N-(pyrimidin-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)-N-(pyrimidin-2-ylmethyl)aniline
PubChem CID167970725
Molecular FormulaC13H13F2N3O
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name4-(2,2-difluoroethoxy)-N-(pyrimidin-2-ylmethyl)aniline
SMILESFC(F)COc1ccc(NCc2ncccn2)cc1
InChIInChI=1S/C13H13F2N3O/c14-12(15)9-19-11-4-2-10(3-5-11)18-8-13-16-6-1-7-17-13/h1-7,12,18H,8-9H2
InChIKeyUARQTLMOQZKQSV-UHFFFAOYSA-N
XLogP2.73
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-propan-2-yloxy-N-(pyrimidin-2-ylmethyl)aniline
CID 62699532
3,4,5-trifluoro-N-(pyrimidin-2-ylmethyl)aniline
CID 62810285
[4-(2,2-difluoroethoxy)phenyl]thiourea
CID 169358688
4-fluoro-3-methoxy-N-(pyrimidin-2-ylmethyl)aniline
CID 114839278
N,N'-bis[4-(2-methylpropoxy)phenyl]ethane-1,2-diamine
CID 54808031
3-methoxy-N-(pyrimidin-2-ylmethyl)aniline
CID 62698211
4-morpholin-4-yl-N-(pyrimidin-2-ylmethyl)aniline
CID 63180269
1-(bromomethyl)-4-(2,2-difluoroethoxy)benzene
CID 60921505
N-(pyrimidin-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 62698775
1-(2,2-difluoroethoxy)-4-(2-methoxyethynyl)benzene
CID 156627016
(2R)-2-amino-N-[4-(2,2-difluoroethoxy)phenyl]propanamide;hydrochloride
CID 119338172
5-[[4-(2,2-difluoroethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539585

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethoxy)-N-(pyrimidin-2-ylmethyl)aniline?
The IUPAC name of 4-(2,2-difluoroethoxy)-N-(pyrimidin-2-ylmethyl)aniline (CID 167970725) is 4-(2,2-difluoroethoxy)-N-(pyrimidin-2-ylmethyl)aniline.
What is the SMILES notation for 4-(2,2-difluoroethoxy)-N-(pyrimidin-2-ylmethyl)aniline?
The canonical SMILES for 4-(2,2-difluoroethoxy)-N-(pyrimidin-2-ylmethyl)aniline is FC(F)COc1ccc(NCc2ncccn2)cc1.
What is the InChIKey of 4-(2,2-difluoroethoxy)-N-(pyrimidin-2-ylmethyl)aniline?
The InChIKey is UARQTLMOQZKQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O/c14-12(15)9-19-11-4-2-10(3-5-11)18-8-13-16-6-1-7-17-13/h1-7,12,18H,8-9H2.
What are the key properties of 4-(2,2-difluoroethoxy)-N-(pyrimidin-2-ylmethyl)aniline?
4-(2,2-difluoroethoxy)-N-(pyrimidin-2-ylmethyl)aniline has a molecular weight of 265.26 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethoxy)-N-(pyrimidin-2-ylmethyl)aniline is sourced from PubChem (CID 167970725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).