3-(difluoromethyl)-4-(3-ethylmorpholin-4-yl)aniline

C13H18F2N2O — CID 63735289

IUPAC3-(difluoromethyl)-4-(3-ethylmorpholin-4-yl)aniline
SMILESCCC1COCCN1c1ccc(N)cc1C(F)F
InChIInChI=1S/C13H18F2N2O/c1-2-10-8-18-6-5-17(10)12-4-3-9(16)7-11(12)13(14)15/h3-4,7,10,13H,2,5-6,8,16H2,1H3
InChIKeyCJJIFIQNNJHCCY-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.82
Rot. Bonds3

About 3-(difluoromethyl)-4-(3-ethylmorpholin-4-yl)aniline

3-(difluoromethyl)-4-(3-ethylmorpholin-4-yl)aniline (PubChem CID 63735289) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-(3-ethylmorpholin-4-yl)aniline.

Molecular Properties

Compound Name3-(difluoromethyl)-4-(3-ethylmorpholin-4-yl)aniline
PubChem CID63735289
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name3-(difluoromethyl)-4-(3-ethylmorpholin-4-yl)aniline
SMILESCCC1COCCN1c1ccc(N)cc1C(F)F
InChIInChI=1S/C13H18F2N2O/c1-2-10-8-18-6-5-17(10)12-4-3-9(16)7-11(12)13(14)15/h3-4,7,10,13H,2,5-6,8,16H2,1H3
InChIKeyCJJIFIQNNJHCCY-UHFFFAOYSA-N
XLogP2.82
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-(3-ethylmorpholin-4-yl)aniline?
The IUPAC name of 3-(difluoromethyl)-4-(3-ethylmorpholin-4-yl)aniline (CID 63735289) is 3-(difluoromethyl)-4-(3-ethylmorpholin-4-yl)aniline.
What is the SMILES notation for 3-(difluoromethyl)-4-(3-ethylmorpholin-4-yl)aniline?
The canonical SMILES for 3-(difluoromethyl)-4-(3-ethylmorpholin-4-yl)aniline is CCC1COCCN1c1ccc(N)cc1C(F)F.
What is the InChIKey of 3-(difluoromethyl)-4-(3-ethylmorpholin-4-yl)aniline?
The InChIKey is CJJIFIQNNJHCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O/c1-2-10-8-18-6-5-17(10)12-4-3-9(16)7-11(12)13(14)15/h3-4,7,10,13H,2,5-6,8,16H2,1H3.
What are the key properties of 3-(difluoromethyl)-4-(3-ethylmorpholin-4-yl)aniline?
3-(difluoromethyl)-4-(3-ethylmorpholin-4-yl)aniline has a molecular weight of 256.30 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-(3-ethylmorpholin-4-yl)aniline is sourced from PubChem (CID 63735289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).