N'-[2,5-dimethyl-4-[3-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide

C22H27F3N2O2 — CID 58214388

IUPACN'-[2,5-dimethyl-4-[3-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2cccc(C(C)(OC)C(F)(F)F)c2)cc1C
InChIInChI=1S/C22H27F3N2O2/c1-7-27(5)14-26-19-11-16(3)20(12-15(19)2)29-18-10-8-9-17(13-18)21(4,28-6)22(23,24)25/h8-14H,7H2,1-6H3/b26-14+
InChIKeyRTWUNXSKOCTZBH-VULFUBBASA-N
MW408.46 g/mol
LogP6.13
Rot. Bonds7

About N'-[2,5-dimethyl-4-[3-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide

N'-[2,5-dimethyl-4-[3-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 58214388) has the molecular formula C22H27F3N2O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is N'-[2,5-dimethyl-4-[3-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[2,5-dimethyl-4-[3-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID58214388
Molecular FormulaC22H27F3N2O2
Molecular Weight408.46 g/mol
Exact Mass408.20
IUPAC NameN'-[2,5-dimethyl-4-[3-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2cccc(C(C)(OC)C(F)(F)F)c2)cc1C
InChIInChI=1S/C22H27F3N2O2/c1-7-27(5)14-26-19-11-16(3)20(12-15(19)2)29-18-10-8-9-17(13-18)21(4,28-6)22(23,24)25/h8-14H,7H2,1-6H3/b26-14+
InChIKeyRTWUNXSKOCTZBH-VULFUBBASA-N
XLogP6.13
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 56.13
H-Bond Donors ≤ 50
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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Related Compounds

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'-[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'-[2,6-dimethyl-4-[3-(trifluoromethyl)phenoxy]phenyl]-N,N-dimethylmethanimidamide
CID 9905791
N-ethyl-N'-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 10248439
N'-[4-[4-cyano-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 10362100
N-ethyl-N-methyl-N'-[2-methyl-5-(trifluoromethyl)-4-(3-trimethylsilylpropoxy)phenyl]methanimidamide
CID 11693263
N'-[2,5-dimethyl-4-[3-(trifluoromethyl)phenoxy]phenyl]methanimidamide
CID 17904639
N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide
CID 22481240
N'-[4-(3-bromo-5-fluorophenoxy)-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 24905410
N'-[4-(3-tert-butyl-4-chlorophenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide
CID 24905415

Frequently Asked Questions

What is the IUPAC name of N'-[2,5-dimethyl-4-[3-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[2,5-dimethyl-4-[3-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide (CID 58214388) is N'-[2,5-dimethyl-4-[3-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[2,5-dimethyl-4-[3-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[2,5-dimethyl-4-[3-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Oc2cccc(C(C)(OC)C(F)(F)F)c2)cc1C.
What is the InChIKey of N'-[2,5-dimethyl-4-[3-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is RTWUNXSKOCTZBH-VULFUBBASA-N. The full InChI is InChI=1S/C22H27F3N2O2/c1-7-27(5)14-26-19-11-16(3)20(12-15(19)2)29-18-10-8-9-17(13-18)21(4,28-6)22(23,24)25/h8-14H,7H2,1-6H3/b26-14+.
What are the key properties of N'-[2,5-dimethyl-4-[3-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide?
N'-[2,5-dimethyl-4-[3-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 408.46 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2,5-dimethyl-4-[3-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 58214388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).