3-[3-cyclopropyl-5-methylimino-2-(trifluoromethyl)morpholin-3-yl]-4-fluoroaniline

C15H17F4N3O — CID 163824585

IUPAC3-[3-cyclopropyl-5-methylimino-2-(trifluoromethyl)morpholin-3-yl]-4-fluoroaniline
SMILESC/N=C1\COC(C(F)(F)F)C(c2cc(N)ccc2F)(C2CC2)N1
InChIInChI=1S/C15H17F4N3O/c1-21-12-7-23-13(15(17,18)19)14(22-12,8-2-3-8)10-6-9(20)4-5-11(10)16/h4-6,8,13H,2-3,7,20H2,1H3,(H,21,22)
InChIKeyNYIXNDNZVKJJPC-UHFFFAOYSA-N
MW331.31 g/mol
LogP2.59
Rot. Bonds2

About 3-[3-cyclopropyl-5-methylimino-2-(trifluoromethyl)morpholin-3-yl]-4-fluoroaniline

3-[3-cyclopropyl-5-methylimino-2-(trifluoromethyl)morpholin-3-yl]-4-fluoroaniline (PubChem CID 163824585) has the molecular formula C15H17F4N3O and a molecular weight of 331.31 g/mol. Its IUPAC name is 3-[3-cyclopropyl-5-methylimino-2-(trifluoromethyl)morpholin-3-yl]-4-fluoroaniline.

Molecular Properties

Compound Name3-[3-cyclopropyl-5-methylimino-2-(trifluoromethyl)morpholin-3-yl]-4-fluoroaniline
PubChem CID163824585
Molecular FormulaC15H17F4N3O
Molecular Weight331.31 g/mol
Exact Mass331.13
IUPAC Name3-[3-cyclopropyl-5-methylimino-2-(trifluoromethyl)morpholin-3-yl]-4-fluoroaniline
SMILESC/N=C1\COC(C(F)(F)F)C(c2cc(N)ccc2F)(C2CC2)N1
InChIInChI=1S/C15H17F4N3O/c1-21-12-7-23-13(15(17,18)19)14(22-12,8-2-3-8)10-6-9(20)4-5-11(10)16/h4-6,8,13H,2-3,7,20H2,1H3,(H,21,22)
InChIKeyNYIXNDNZVKJJPC-UHFFFAOYSA-N
XLogP2.59
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(5R,6R)-5-(5-amino-2-fluorophenyl)-5-methyl-6-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine
CID 122196031
(6R)-5-(5-bromo-2-fluorophenyl)-5-methyl-6-(trifluoromethyl)morpholine-3-thione
CID 159833321
(4R,5S)-5-(5-amino-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-3,4-dihydropyrrol-2-amine
CID 121433110
tert-butyl formate;4-fluoro-3-(2-methylimino-1,4,4a,5,6,7-hexahydrocyclopenta[d][1,3]thiazin-7a-yl)aniline
CID 143834695
(5R)-5-(5-amino-2-fluorophenyl)-5-methylmorpholine-3-thione;hydrochloride
CID 86667993
4-fluoro-3-(2,4,5-trimethyl-1,3-dioxolan-2-yl)aniline
CID 14708881
(3S,5S,6R)-6-(5-amino-2-fluorophenyl)-3,5-difluoro-3,6-dimethylpiperidine-2-thione
CID 121334893
(5R,6R)-5-[2-fluoro-5-[(3-methoxypyrazin-2-yl)amino]phenyl]-5-methyl-6-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine
CID 71586085
(4S,6S)-4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-methyl-6-(trifluoromethyl)-5H-1,3-oxazin-2-amine
CID 90308153
(4aS)-2-amino-7a-(5-amino-2-fluorophenyl)-5-(2-fluoropropan-2-yl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile
CID 142342137
(4aS,7aS)-2-amino-7a-(5-amino-2-fluorophenyl)-5-(1,1-difluoroethyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile
CID 146414753
(3R,6S)-3-(5-amino-2-fluorophenyl)-6-(cyclopropylmethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 89095196

Frequently Asked Questions

What is the IUPAC name of 3-[3-cyclopropyl-5-methylimino-2-(trifluoromethyl)morpholin-3-yl]-4-fluoroaniline?
The IUPAC name of 3-[3-cyclopropyl-5-methylimino-2-(trifluoromethyl)morpholin-3-yl]-4-fluoroaniline (CID 163824585) is 3-[3-cyclopropyl-5-methylimino-2-(trifluoromethyl)morpholin-3-yl]-4-fluoroaniline.
What is the SMILES notation for 3-[3-cyclopropyl-5-methylimino-2-(trifluoromethyl)morpholin-3-yl]-4-fluoroaniline?
The canonical SMILES for 3-[3-cyclopropyl-5-methylimino-2-(trifluoromethyl)morpholin-3-yl]-4-fluoroaniline is C/N=C1\COC(C(F)(F)F)C(c2cc(N)ccc2F)(C2CC2)N1.
What is the InChIKey of 3-[3-cyclopropyl-5-methylimino-2-(trifluoromethyl)morpholin-3-yl]-4-fluoroaniline?
The InChIKey is NYIXNDNZVKJJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F4N3O/c1-21-12-7-23-13(15(17,18)19)14(22-12,8-2-3-8)10-6-9(20)4-5-11(10)16/h4-6,8,13H,2-3,7,20H2,1H3,(H,21,22).
What are the key properties of 3-[3-cyclopropyl-5-methylimino-2-(trifluoromethyl)morpholin-3-yl]-4-fluoroaniline?
3-[3-cyclopropyl-5-methylimino-2-(trifluoromethyl)morpholin-3-yl]-4-fluoroaniline has a molecular weight of 331.31 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyclopropyl-5-methylimino-2-(trifluoromethyl)morpholin-3-yl]-4-fluoroaniline is sourced from PubChem (CID 163824585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).