3-(1,1-difluoroethyl)-4-fluoro-N-[(1R)-1-morpholin-4-ylethyl]aniline

C14H19F3N2O — CID 167279651

IUPAC3-(1,1-difluoroethyl)-4-fluoro-N-[(1R)-1-morpholin-4-ylethyl]aniline
SMILESC[C@H](Nc1ccc(F)c(C(C)(F)F)c1)N1CCOCC1
InChIInChI=1S/C14H19F3N2O/c1-10(19-5-7-20-8-6-19)18-11-3-4-13(15)12(9-11)14(2,16)17/h3-4,9-10,18H,5-8H2,1-2H3/t10-/m1/s1
InChIKeyKRZGVVKSIAFDBN-SNVBAGLBSA-N
MW288.31 g/mol
LogP3.03
Rot. Bonds4

About 3-(1,1-difluoroethyl)-4-fluoro-N-[(1R)-1-morpholin-4-ylethyl]aniline

3-(1,1-difluoroethyl)-4-fluoro-N-[(1R)-1-morpholin-4-ylethyl]aniline (PubChem CID 167279651) has the molecular formula C14H19F3N2O and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-4-fluoro-N-[(1R)-1-morpholin-4-ylethyl]aniline.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-4-fluoro-N-[(1R)-1-morpholin-4-ylethyl]aniline
PubChem CID167279651
Molecular FormulaC14H19F3N2O
Molecular Weight288.31 g/mol
Exact Mass288.14
IUPAC Name3-(1,1-difluoroethyl)-4-fluoro-N-[(1R)-1-morpholin-4-ylethyl]aniline
SMILESC[C@H](Nc1ccc(F)c(C(C)(F)F)c1)N1CCOCC1
InChIInChI=1S/C14H19F3N2O/c1-10(19-5-7-20-8-6-19)18-11-3-4-13(15)12(9-11)14(2,16)17/h3-4,9-10,18H,5-8H2,1-2H3/t10-/m1/s1
InChIKeyKRZGVVKSIAFDBN-SNVBAGLBSA-N
XLogP3.03
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-4-fluoro-N-[(1R)-1-morpholin-4-ylethyl]aniline?
The IUPAC name of 3-(1,1-difluoroethyl)-4-fluoro-N-[(1R)-1-morpholin-4-ylethyl]aniline (CID 167279651) is 3-(1,1-difluoroethyl)-4-fluoro-N-[(1R)-1-morpholin-4-ylethyl]aniline.
What is the SMILES notation for 3-(1,1-difluoroethyl)-4-fluoro-N-[(1R)-1-morpholin-4-ylethyl]aniline?
The canonical SMILES for 3-(1,1-difluoroethyl)-4-fluoro-N-[(1R)-1-morpholin-4-ylethyl]aniline is C[C@H](Nc1ccc(F)c(C(C)(F)F)c1)N1CCOCC1.
What is the InChIKey of 3-(1,1-difluoroethyl)-4-fluoro-N-[(1R)-1-morpholin-4-ylethyl]aniline?
The InChIKey is KRZGVVKSIAFDBN-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H19F3N2O/c1-10(19-5-7-20-8-6-19)18-11-3-4-13(15)12(9-11)14(2,16)17/h3-4,9-10,18H,5-8H2,1-2H3/t10-/m1/s1.
What are the key properties of 3-(1,1-difluoroethyl)-4-fluoro-N-[(1R)-1-morpholin-4-ylethyl]aniline?
3-(1,1-difluoroethyl)-4-fluoro-N-[(1R)-1-morpholin-4-ylethyl]aniline has a molecular weight of 288.31 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-4-fluoro-N-[(1R)-1-morpholin-4-ylethyl]aniline is sourced from PubChem (CID 167279651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).