5-amino-N-imino-2-[4-(trifluoromethyl)phenoxy]benzenecarboximidamide;ethane;ethene;methanamine

C19H26F3N5O — CID 162379027

IUPAC5-amino-N-imino-2-[4-(trifluoromethyl)phenoxy]benzenecarboximidamide;ethane;ethene;methanamine
SMILESC=C.CC.CN.[H]/N=C(\N=N\[H])c1cc(N)ccc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H11F3N4O.C2H6.C2H4.CH5N/c15-14(16,17)8-1-4-10(5-2-8)22-12-6-3-9(18)7-11(12)13(19)21-20;3*1-2/h1-7,19-20H,18H2;1-2H3;1-2H2;2H2,1H3/b19-13-,21-20+;;;
InChIKeyPLQJIYUBPTYCSU-NQZQSULGSA-N
MW397.45 g/mol
LogP5.84
Rot. Bonds3

About 5-amino-N-imino-2-[4-(trifluoromethyl)phenoxy]benzenecarboximidamide;ethane;ethene;methanamine

5-amino-N-imino-2-[4-(trifluoromethyl)phenoxy]benzenecarboximidamide;ethane;ethene;methanamine (PubChem CID 162379027) has the molecular formula C19H26F3N5O and a molecular weight of 397.45 g/mol. Its IUPAC name is 5-amino-N-imino-2-[4-(trifluoromethyl)phenoxy]benzenecarboximidamide;ethane;ethene;methanamine.

Molecular Properties

Compound Name5-amino-N-imino-2-[4-(trifluoromethyl)phenoxy]benzenecarboximidamide;ethane;ethene;methanamine
PubChem CID162379027
Molecular FormulaC19H26F3N5O
Molecular Weight397.45 g/mol
Exact Mass397.21
IUPAC Name5-amino-N-imino-2-[4-(trifluoromethyl)phenoxy]benzenecarboximidamide;ethane;ethene;methanamine
SMILESC=C.CC.CN.[H]/N=C(\N=N\[H])c1cc(N)ccc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H11F3N4O.C2H6.C2H4.CH5N/c15-14(16,17)8-1-4-10(5-2-8)22-12-6-3-9(18)7-11(12)13(19)21-20;3*1-2/h1-7,19-20H,18H2;1-2H3;1-2H2;2H2,1H3/b19-13-,21-20+;;;
InChIKeyPLQJIYUBPTYCSU-NQZQSULGSA-N
XLogP5.84
TPSA121.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.45
LogP ≤ 55.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-[4-(trifluoromethyl)phenoxy]benzoic acid
CID 60987032
5-amino-2-[4-(4-amino-2-carboxyphenoxy)phenoxy]benzoic acid
CID 139816343
4-[4-(4-aminophenoxy)-2,3-bis(trifluoromethyl)phenoxy]aniline
CID 141170037
4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-methylaniline
CID 57004671
2-(4-methylphenoxy)-5-(trifluoromethyl)aniline
CID 4189535
2-(4-tert-butylphenoxy)-5-methylbenzenecarboximidamide
CID 107930737
4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-fluoroaniline
CID 57107456
4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)aniline
CID 19805070
5-amino-2-(4-propan-2-ylphenoxy)benzoic acid
CID 60988094
4-[4-[2-[4-[4-amino-2-(2,2,2-trifluoroethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(2,2,2-trifluoroethyl)aniline
CID 88508448
5-amino-2-(4-propoxyphenoxy)benzoic acid
CID 60987362
4-[4-[2-[4-[4-amino-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline
CID 19910090

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-imino-2-[4-(trifluoromethyl)phenoxy]benzenecarboximidamide;ethane;ethene;methanamine?
The IUPAC name of 5-amino-N-imino-2-[4-(trifluoromethyl)phenoxy]benzenecarboximidamide;ethane;ethene;methanamine (CID 162379027) is 5-amino-N-imino-2-[4-(trifluoromethyl)phenoxy]benzenecarboximidamide;ethane;ethene;methanamine.
What is the SMILES notation for 5-amino-N-imino-2-[4-(trifluoromethyl)phenoxy]benzenecarboximidamide;ethane;ethene;methanamine?
The canonical SMILES for 5-amino-N-imino-2-[4-(trifluoromethyl)phenoxy]benzenecarboximidamide;ethane;ethene;methanamine is C=C.CC.CN.[H]/N=C(\N=N\[H])c1cc(N)ccc1Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-amino-N-imino-2-[4-(trifluoromethyl)phenoxy]benzenecarboximidamide;ethane;ethene;methanamine?
The InChIKey is PLQJIYUBPTYCSU-NQZQSULGSA-N. The full InChI is InChI=1S/C14H11F3N4O.C2H6.C2H4.CH5N/c15-14(16,17)8-1-4-10(5-2-8)22-12-6-3-9(18)7-11(12)13(19)21-20;3*1-2/h1-7,19-20H,18H2;1-2H3;1-2H2;2H2,1H3/b19-13-,21-20+;;;.
What are the key properties of 5-amino-N-imino-2-[4-(trifluoromethyl)phenoxy]benzenecarboximidamide;ethane;ethene;methanamine?
5-amino-N-imino-2-[4-(trifluoromethyl)phenoxy]benzenecarboximidamide;ethane;ethene;methanamine has a molecular weight of 397.45 g/mol, XLogP of 5.84, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-imino-2-[4-(trifluoromethyl)phenoxy]benzenecarboximidamide;ethane;ethene;methanamine is sourced from PubChem (CID 162379027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).