N'-[4-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-3,6-dimethylphenyl]-N-ethyl-N-methylmethanimidamide

C18H19ClF3N3O — CID 87302514

IUPACN'-[4-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-3,6-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1c(C)cc(-c2c(C(F)(F)F)ccnc2Cl)c(C)c1O
InChIInChI=1S/C18H19ClF3N3O/c1-5-25(4)9-24-15-10(2)8-12(11(3)16(15)26)14-13(18(20,21)22)6-7-23-17(14)19/h6-9,26H,5H2,1-4H3/b24-9+
InChIKeyUADMIVRAMVDVKY-PGGKNCGUSA-N
MW385.82 g/mol
LogP5.35
Rot. Bonds4

About N'-[4-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-3,6-dimethylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[4-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-3,6-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 87302514) has the molecular formula C18H19ClF3N3O and a molecular weight of 385.82 g/mol. Its IUPAC name is N'-[4-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-3,6-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[4-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-3,6-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID87302514
Molecular FormulaC18H19ClF3N3O
Molecular Weight385.82 g/mol
Exact Mass385.12
IUPAC NameN'-[4-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-3,6-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1c(C)cc(-c2c(C(F)(F)F)ccnc2Cl)c(C)c1O
InChIInChI=1S/C18H19ClF3N3O/c1-5-25(4)9-24-15-10(2)8-12(11(3)16(15)26)14-13(18(20,21)22)6-7-23-17(14)19/h6-9,26H,5H2,1-4H3/b24-9+
InChIKeyUADMIVRAMVDVKY-PGGKNCGUSA-N
XLogP5.35
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.82
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', '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'-[4-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-3,6-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[4-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-3,6-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (CID 87302514) is N'-[4-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-3,6-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[4-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-3,6-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[4-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-3,6-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1c(C)cc(-c2c(C(F)(F)F)ccnc2Cl)c(C)c1O.
What is the InChIKey of N'-[4-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-3,6-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is UADMIVRAMVDVKY-PGGKNCGUSA-N. The full InChI is InChI=1S/C18H19ClF3N3O/c1-5-25(4)9-24-15-10(2)8-12(11(3)16(15)26)14-13(18(20,21)22)6-7-23-17(14)19/h6-9,26H,5H2,1-4H3/b24-9+.
What are the key properties of N'-[4-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-3,6-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[4-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-3,6-dimethylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 385.82 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-3,6-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 87302514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).