N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-2-(chloromethylamino)-5-methoxy-N-methylidenebenzenecarboximidamide

C18H18ClF3N4O — CID 170107225

IUPACN'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-2-(chloromethylamino)-5-methoxy-N-methylidenebenzenecarboximidamide
SMILESC=N/C(=N\Cc1cc(N)cc(C(F)(F)F)c1)c1cc(OC)ccc1NCCl
InChIInChI=1S/C18H18ClF3N4O/c1-24-17(15-8-14(27-2)3-4-16(15)26-10-19)25-9-11-5-12(18(20,21)22)7-13(23)6-11/h3-8,26H,1,9-10,23H2,2H3/b25-17-
InChIKeyGSXOOYSRKLSWDJ-UQQQWYQISA-N
MW398.82 g/mol
LogP4.55
Rot. Bonds6

About N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-2-(chloromethylamino)-5-methoxy-N-methylidenebenzenecarboximidamide

N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-2-(chloromethylamino)-5-methoxy-N-methylidenebenzenecarboximidamide (PubChem CID 170107225) has the molecular formula C18H18ClF3N4O and a molecular weight of 398.82 g/mol. Its IUPAC name is N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-2-(chloromethylamino)-5-methoxy-N-methylidenebenzenecarboximidamide.

Molecular Properties

Compound NameN'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-2-(chloromethylamino)-5-methoxy-N-methylidenebenzenecarboximidamide
PubChem CID170107225
Molecular FormulaC18H18ClF3N4O
Molecular Weight398.82 g/mol
Exact Mass398.11
IUPAC NameN'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-2-(chloromethylamino)-5-methoxy-N-methylidenebenzenecarboximidamide
SMILESC=N/C(=N\Cc1cc(N)cc(C(F)(F)F)c1)c1cc(OC)ccc1NCCl
InChIInChI=1S/C18H18ClF3N4O/c1-24-17(15-8-14(27-2)3-4-16(15)26-10-19)25-9-11-5-12(18(20,21)22)7-13(23)6-11/h3-8,26H,1,9-10,23H2,2H3/b25-17-
InChIKeyGSXOOYSRKLSWDJ-UQQQWYQISA-N
XLogP4.55
TPSA72.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.82
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-2-(chloromethylamino)-5-methoxy-N-methylidenebenzenecarboximidamide?
The IUPAC name of N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-2-(chloromethylamino)-5-methoxy-N-methylidenebenzenecarboximidamide (CID 170107225) is N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-2-(chloromethylamino)-5-methoxy-N-methylidenebenzenecarboximidamide.
What is the SMILES notation for N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-2-(chloromethylamino)-5-methoxy-N-methylidenebenzenecarboximidamide?
The canonical SMILES for N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-2-(chloromethylamino)-5-methoxy-N-methylidenebenzenecarboximidamide is C=N/C(=N\Cc1cc(N)cc(C(F)(F)F)c1)c1cc(OC)ccc1NCCl.
What is the InChIKey of N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-2-(chloromethylamino)-5-methoxy-N-methylidenebenzenecarboximidamide?
The InChIKey is GSXOOYSRKLSWDJ-UQQQWYQISA-N. The full InChI is InChI=1S/C18H18ClF3N4O/c1-24-17(15-8-14(27-2)3-4-16(15)26-10-19)25-9-11-5-12(18(20,21)22)7-13(23)6-11/h3-8,26H,1,9-10,23H2,2H3/b25-17-.
What are the key properties of N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-2-(chloromethylamino)-5-methoxy-N-methylidenebenzenecarboximidamide?
N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-2-(chloromethylamino)-5-methoxy-N-methylidenebenzenecarboximidamide has a molecular weight of 398.82 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-2-(chloromethylamino)-5-methoxy-N-methylidenebenzenecarboximidamide is sourced from PubChem (CID 170107225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).