N-ethyl-N'-[5-fluoro-2-methyl-3-[[3-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-N-methylmethanimidamide

C17H18F4N4 — CID 154647614

IUPACN-ethyl-N'-[5-fluoro-2-methyl-3-[[3-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(F)cc(Nc2ncccc2C(F)(F)F)c1C
InChIInChI=1S/C17H18F4N4/c1-4-25(3)10-23-14-8-12(18)9-15(11(14)2)24-16-13(17(19,20)21)6-5-7-22-16/h5-10H,4H2,1-3H3,(H,22,24)/b23-10+
InChIKeyLTKZJTQTJIFUCW-AUEPDCJTSA-N
MW354.35 g/mol
LogP4.90
Rot. Bonds5

About N-ethyl-N'-[5-fluoro-2-methyl-3-[[3-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-N-methylmethanimidamide

N-ethyl-N'-[5-fluoro-2-methyl-3-[[3-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-N-methylmethanimidamide (PubChem CID 154647614) has the molecular formula C17H18F4N4 and a molecular weight of 354.35 g/mol. Its IUPAC name is N-ethyl-N'-[5-fluoro-2-methyl-3-[[3-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-N-methylmethanimidamide.

Molecular Properties

Compound NameN-ethyl-N'-[5-fluoro-2-methyl-3-[[3-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-N-methylmethanimidamide
PubChem CID154647614
Molecular FormulaC17H18F4N4
Molecular Weight354.35 g/mol
Exact Mass354.15
IUPAC NameN-ethyl-N'-[5-fluoro-2-methyl-3-[[3-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(F)cc(Nc2ncccc2C(F)(F)F)c1C
InChIInChI=1S/C17H18F4N4/c1-4-25(3)10-23-14-8-12(18)9-15(11(14)2)24-16-13(17(19,20)21)6-5-7-22-16/h5-10H,4H2,1-3H3,(H,22,24)/b23-10+
InChIKeyLTKZJTQTJIFUCW-AUEPDCJTSA-N
XLogP4.90
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-ethyl-N'-[5-fluoro-2-methyl-3-[[3-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-N-methylmethanimidamide?
The IUPAC name of N-ethyl-N'-[5-fluoro-2-methyl-3-[[3-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-N-methylmethanimidamide (CID 154647614) is N-ethyl-N'-[5-fluoro-2-methyl-3-[[3-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-N-methylmethanimidamide.
What is the SMILES notation for N-ethyl-N'-[5-fluoro-2-methyl-3-[[3-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-N-methylmethanimidamide?
The canonical SMILES for N-ethyl-N'-[5-fluoro-2-methyl-3-[[3-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-N-methylmethanimidamide is CCN(C)/C=N/c1cc(F)cc(Nc2ncccc2C(F)(F)F)c1C.
What is the InChIKey of N-ethyl-N'-[5-fluoro-2-methyl-3-[[3-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-N-methylmethanimidamide?
The InChIKey is LTKZJTQTJIFUCW-AUEPDCJTSA-N. The full InChI is InChI=1S/C17H18F4N4/c1-4-25(3)10-23-14-8-12(18)9-15(11(14)2)24-16-13(17(19,20)21)6-5-7-22-16/h5-10H,4H2,1-3H3,(H,22,24)/b23-10+.
What are the key properties of N-ethyl-N'-[5-fluoro-2-methyl-3-[[3-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-N-methylmethanimidamide?
N-ethyl-N'-[5-fluoro-2-methyl-3-[[3-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-N-methylmethanimidamide has a molecular weight of 354.35 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[5-fluoro-2-methyl-3-[[3-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-N-methylmethanimidamide is sourced from PubChem (CID 154647614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).