N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-methyl-N-propylmethanimidamide

C20H19ClF6N2O — CID 87508039

IUPACN'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-methyl-N-propylmethanimidamide
SMILESCCCN(C)/C=N/c1cc(C(F)(F)F)c(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1C
InChIInChI=1S/C20H19ClF6N2O/c1-4-7-29(3)11-28-17-10-15(20(25,26)27)18(8-12(17)2)30-13-5-6-16(21)14(9-13)19(22,23)24/h5-6,8-11H,4,7H2,1-3H3/b28-11+
InChIKeyTTYFJJRNWAIJPR-IPBVOBEMSA-N
MW452.83 g/mol
LogP7.48
Rot. Bonds6

About N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-methyl-N-propylmethanimidamide

N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-methyl-N-propylmethanimidamide (PubChem CID 87508039) has the molecular formula C20H19ClF6N2O and a molecular weight of 452.83 g/mol. Its IUPAC name is N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-methyl-N-propylmethanimidamide.

Molecular Properties

Compound NameN'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-methyl-N-propylmethanimidamide
PubChem CID87508039
Molecular FormulaC20H19ClF6N2O
Molecular Weight452.83 g/mol
Exact Mass452.11
IUPAC NameN'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-methyl-N-propylmethanimidamide
SMILESCCCN(C)/C=N/c1cc(C(F)(F)F)c(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1C
InChIInChI=1S/C20H19ClF6N2O/c1-4-7-29(3)11-28-17-10-15(20(25,26)27)18(8-12(17)2)30-13-5-6-16(21)14(9-13)19(22,23)24/h5-6,8-11H,4,7H2,1-3H3/b28-11+
InChIKeyTTYFJJRNWAIJPR-IPBVOBEMSA-N
XLogP7.48
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.83
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-methyl-N-propylmethanimidamide?
The IUPAC name of N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-methyl-N-propylmethanimidamide (CID 87508039) is N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-methyl-N-propylmethanimidamide.
What is the SMILES notation for N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-methyl-N-propylmethanimidamide?
The canonical SMILES for N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-methyl-N-propylmethanimidamide is CCCN(C)/C=N/c1cc(C(F)(F)F)c(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1C.
What is the InChIKey of N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-methyl-N-propylmethanimidamide?
The InChIKey is TTYFJJRNWAIJPR-IPBVOBEMSA-N. The full InChI is InChI=1S/C20H19ClF6N2O/c1-4-7-29(3)11-28-17-10-15(20(25,26)27)18(8-12(17)2)30-13-5-6-16(21)14(9-13)19(22,23)24/h5-6,8-11H,4,7H2,1-3H3/b28-11+.
What are the key properties of N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-methyl-N-propylmethanimidamide?
N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-methyl-N-propylmethanimidamide has a molecular weight of 452.83 g/mol, XLogP of 7.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-methyl-N-propylmethanimidamide is sourced from PubChem (CID 87508039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).