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

C20H22ClF3N2O — CID 58214452

IUPACN'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-methyl-N-propylmethanimidamide
SMILESCCCN(C)/C=N/c1cc(C)c(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1C
InChIInChI=1S/C20H22ClF3N2O/c1-5-8-26(4)12-25-18-9-14(3)19(10-13(18)2)27-15-6-7-17(21)16(11-15)20(22,23)24/h6-7,9-12H,5,8H2,1-4H3/b25-12+
InChIKeyHSTUTSOSKOHTOX-BRJLIKDPSA-N
MW398.86 g/mol
LogP6.77
Rot. Bonds6

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

N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-methyl-N-propylmethanimidamide (PubChem CID 58214452) has the molecular formula C20H22ClF3N2O and a molecular weight of 398.86 g/mol. Its IUPAC name is N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-methyl-N-propylmethanimidamide.

Molecular Properties

Compound NameN'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-methyl-N-propylmethanimidamide
PubChem CID58214452
Molecular FormulaC20H22ClF3N2O
Molecular Weight398.86 g/mol
Exact Mass398.14
IUPAC NameN'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-methyl-N-propylmethanimidamide
SMILESCCCN(C)/C=N/c1cc(C)c(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1C
InChIInChI=1S/C20H22ClF3N2O/c1-5-8-26(4)12-25-18-9-14(3)19(10-13(18)2)27-15-6-7-17(21)16(11-15)20(22,23)24/h6-7,9-12H,5,8H2,1-4H3/b25-12+
InChIKeyHSTUTSOSKOHTOX-BRJLIKDPSA-N
XLogP6.77
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.86
LogP ≤ 56.77
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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Related Compounds

N'-(2-chloro-4-(2-fluorophenoxy)-5-methylphenyl)-N-ethyl-N-methylmethanimidamide
CID 124139885
N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 9800254
N'-[2,5-dimethyl-4-[3-(trifluoromethyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
CID 9841322
N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-cyanomethanimidamide
CID 9842179
N'-[2,5-dimethyl-4-[3-(trifluoromethyl)phenoxy]phenyl]-N,N-diethylmethanimidamide
CID 9863869
N-cyano-N'-[2,5-dimethyl-4-[3-(trifluoromethyl)phenoxy]phenyl]methanimidamide
CID 9884059
N-ethyl-N'-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 10248439
4-[4-Chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylaniline
CID 15544589
N'-[2,5-dimethyl-4-[3-(trifluoromethyl)phenoxy]phenyl]methanimidamide
CID 17904639
N-tert-butyl-4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylaniline
CID 20626706
N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide
CID 22481240
1-[4-[4-Chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-1,3-diethyl-3-methylurea
CID 23434358

Frequently Asked Questions

What is the IUPAC name of N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-methyl-N-propylmethanimidamide?
The IUPAC name of N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-methyl-N-propylmethanimidamide (CID 58214452) is N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-methyl-N-propylmethanimidamide.
What is the SMILES notation for N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-methyl-N-propylmethanimidamide?
The canonical SMILES for N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-methyl-N-propylmethanimidamide is CCCN(C)/C=N/c1cc(C)c(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1C.
What is the InChIKey of N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-methyl-N-propylmethanimidamide?
The InChIKey is HSTUTSOSKOHTOX-BRJLIKDPSA-N. The full InChI is InChI=1S/C20H22ClF3N2O/c1-5-8-26(4)12-25-18-9-14(3)19(10-13(18)2)27-15-6-7-17(21)16(11-15)20(22,23)24/h6-7,9-12H,5,8H2,1-4H3/b25-12+.
What are the key properties of N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-methyl-N-propylmethanimidamide?
N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-methyl-N-propylmethanimidamide has a molecular weight of 398.86 g/mol, XLogP of 6.77, 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]-2,5-dimethylphenyl]-N-methyl-N-propylmethanimidamide is sourced from PubChem (CID 58214452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).