4-(difluoromethoxy)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoroaniline

C13H17F3N2O2 — CID 104957827

IUPAC4-(difluoromethoxy)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoroaniline
SMILESC[C@@H]1CN(c2cc(OC(F)F)c(F)cc2N)C[C@H](C)O1
InChIInChI=1S/C13H17F3N2O2/c1-7-5-18(6-8(2)19-7)11-4-12(20-13(15)16)9(14)3-10(11)17/h3-4,7-8,13H,5-6,17H2,1-2H3/t7-,8+
InChIKeyXEKTWPBPBAQMFA-OCAPTIKFSA-N
MW290.29 g/mol
LogP2.62
Rot. Bonds3

About 4-(difluoromethoxy)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoroaniline

4-(difluoromethoxy)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoroaniline (PubChem CID 104957827) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.29 g/mol. Its IUPAC name is 4-(difluoromethoxy)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoroaniline.

Molecular Properties

Compound Name4-(difluoromethoxy)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoroaniline
PubChem CID104957827
Molecular FormulaC13H17F3N2O2
Molecular Weight290.29 g/mol
Exact Mass290.12
IUPAC Name4-(difluoromethoxy)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoroaniline
SMILESC[C@@H]1CN(c2cc(OC(F)F)c(F)cc2N)C[C@H](C)O1
InChIInChI=1S/C13H17F3N2O2/c1-7-5-18(6-8(2)19-7)11-4-12(20-13(15)16)9(14)3-10(11)17/h3-4,7-8,13H,5-6,17H2,1-2H3/t7-,8+
InChIKeyXEKTWPBPBAQMFA-OCAPTIKFSA-N
XLogP2.62
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(difluoromethoxy)-5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
CID 66393057
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-(difluoromethoxy)-5-fluoroaniline
CID 115558830
4-chloro-2-(2,6-dimethylmorpholin-4-yl)-5-fluoroaniline
CID 114088890
5-bromo-2-(2,6-dimethylmorpholin-4-yl)-4-fluoroaniline
CID 66110674
5-(difluoromethyl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]aniline
CID 112737548
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluoro-4-propan-2-yloxyaniline
CID 115558909
4-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]-3-methylpiperazin-2-one
CID 63596842
2-(3,5-dimethylpiperidin-1-yl)-5-fluoro-4-methoxyaniline
CID 63597631
5-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]aniline
CID 28820003
2-(3,4-dimethylpyrrolidin-1-yl)-4-ethoxy-5-fluoroaniline
CID 79189086
5-fluoro-4-methoxy-2-(2,2,6-trimethylmorpholin-4-yl)aniline
CID 55216847
4-(difluoromethoxy)-5-fluoro-2-(3-methylpyrazol-1-yl)aniline
CID 63593340

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoroaniline?
The IUPAC name of 4-(difluoromethoxy)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoroaniline (CID 104957827) is 4-(difluoromethoxy)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoroaniline.
What is the SMILES notation for 4-(difluoromethoxy)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoroaniline?
The canonical SMILES for 4-(difluoromethoxy)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoroaniline is C[C@@H]1CN(c2cc(OC(F)F)c(F)cc2N)C[C@H](C)O1.
What is the InChIKey of 4-(difluoromethoxy)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoroaniline?
The InChIKey is XEKTWPBPBAQMFA-OCAPTIKFSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c1-7-5-18(6-8(2)19-7)11-4-12(20-13(15)16)9(14)3-10(11)17/h3-4,7-8,13H,5-6,17H2,1-2H3/t7-,8+.
What are the key properties of 4-(difluoromethoxy)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoroaniline?
4-(difluoromethoxy)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoroaniline has a molecular weight of 290.29 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoroaniline is sourced from PubChem (CID 104957827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).