2-[2-[(dimethylamino)methyl]phenoxy]-5-(2,2,3,3,3-pentafluoropropyl)aniline

C18H19F5N2O — CID 58625403

IUPAC2-[2-[(dimethylamino)methyl]phenoxy]-5-(2,2,3,3,3-pentafluoropropyl)aniline
SMILESCN(C)Cc1ccccc1Oc1ccc(CC(F)(F)C(F)(F)F)cc1N
InChIInChI=1S/C18H19F5N2O/c1-25(2)11-13-5-3-4-6-15(13)26-16-8-7-12(9-14(16)24)10-17(19,20)18(21,22)23/h3-9H,10-11,24H2,1-2H3
InChIKeyXFRJUDVVOFCYLY-UHFFFAOYSA-N
MW374.35 g/mol
LogP4.86
Rot. Bonds6

About 2-[2-[(dimethylamino)methyl]phenoxy]-5-(2,2,3,3,3-pentafluoropropyl)aniline

2-[2-[(dimethylamino)methyl]phenoxy]-5-(2,2,3,3,3-pentafluoropropyl)aniline (PubChem CID 58625403) has the molecular formula C18H19F5N2O and a molecular weight of 374.35 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]phenoxy]-5-(2,2,3,3,3-pentafluoropropyl)aniline.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]phenoxy]-5-(2,2,3,3,3-pentafluoropropyl)aniline
PubChem CID58625403
Molecular FormulaC18H19F5N2O
Molecular Weight374.35 g/mol
Exact Mass374.14
IUPAC Name2-[2-[(dimethylamino)methyl]phenoxy]-5-(2,2,3,3,3-pentafluoropropyl)aniline
SMILESCN(C)Cc1ccccc1Oc1ccc(CC(F)(F)C(F)(F)F)cc1N
InChIInChI=1S/C18H19F5N2O/c1-25(2)11-13-5-3-4-6-15(13)26-16-8-7-12(9-14(16)24)10-17(19,20)18(21,22)23/h3-9H,10-11,24H2,1-2H3
InChIKeyXFRJUDVVOFCYLY-UHFFFAOYSA-N
XLogP4.86
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dimethylamino)methyl]phenoxy]-5-(2,2,3,3,3-pentafluoropropyl)aniline?
The IUPAC name of 2-[2-[(dimethylamino)methyl]phenoxy]-5-(2,2,3,3,3-pentafluoropropyl)aniline (CID 58625403) is 2-[2-[(dimethylamino)methyl]phenoxy]-5-(2,2,3,3,3-pentafluoropropyl)aniline.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]phenoxy]-5-(2,2,3,3,3-pentafluoropropyl)aniline?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]phenoxy]-5-(2,2,3,3,3-pentafluoropropyl)aniline is CN(C)Cc1ccccc1Oc1ccc(CC(F)(F)C(F)(F)F)cc1N.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]phenoxy]-5-(2,2,3,3,3-pentafluoropropyl)aniline?
The InChIKey is XFRJUDVVOFCYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F5N2O/c1-25(2)11-13-5-3-4-6-15(13)26-16-8-7-12(9-14(16)24)10-17(19,20)18(21,22)23/h3-9H,10-11,24H2,1-2H3.
What are the key properties of 2-[2-[(dimethylamino)methyl]phenoxy]-5-(2,2,3,3,3-pentafluoropropyl)aniline?
2-[2-[(dimethylamino)methyl]phenoxy]-5-(2,2,3,3,3-pentafluoropropyl)aniline has a molecular weight of 374.35 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(dimethylamino)methyl]phenoxy]-5-(2,2,3,3,3-pentafluoropropyl)aniline is sourced from PubChem (CID 58625403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).