N'-[4-(3-tert-butyl-4-chlorophenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N,N-dimethylmethanimidamide

C21H24ClF3N2O — CID 68586636

IUPACN'-[4-(3-tert-butyl-4-chlorophenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N,N-dimethylmethanimidamide
SMILESCc1cc(Oc2ccc(Cl)c(C(C)(C)C)c2)c(C(F)(F)F)cc1/N=C/N(C)C
InChIInChI=1S/C21H24ClF3N2O/c1-13-9-19(16(21(23,24)25)11-18(13)26-12-27(5)6)28-14-7-8-17(22)15(10-14)20(2,3)4/h7-12H,1-6H3/b26-12+
InChIKeyBSCPJQSCTHVUAQ-RPPGKUMJSA-N
MW412.88 g/mol
LogP6.98
Rot. Bonds4

About N'-[4-(3-tert-butyl-4-chlorophenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N,N-dimethylmethanimidamide

N'-[4-(3-tert-butyl-4-chlorophenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N,N-dimethylmethanimidamide (PubChem CID 68586636) has the molecular formula C21H24ClF3N2O and a molecular weight of 412.88 g/mol. Its IUPAC name is N'-[4-(3-tert-butyl-4-chlorophenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[4-(3-tert-butyl-4-chlorophenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N,N-dimethylmethanimidamide
PubChem CID68586636
Molecular FormulaC21H24ClF3N2O
Molecular Weight412.88 g/mol
Exact Mass412.15
IUPAC NameN'-[4-(3-tert-butyl-4-chlorophenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N,N-dimethylmethanimidamide
SMILESCc1cc(Oc2ccc(Cl)c(C(C)(C)C)c2)c(C(F)(F)F)cc1/N=C/N(C)C
InChIInChI=1S/C21H24ClF3N2O/c1-13-9-19(16(21(23,24)25)11-18(13)26-12-27(5)6)28-14-7-8-17(22)15(10-14)20(2,3)4/h7-12H,1-6H3/b26-12+
InChIKeyBSCPJQSCTHVUAQ-RPPGKUMJSA-N
XLogP6.98
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.88
LogP ≤ 56.98
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'-[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-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'-[6-[4-chloro-3-(trifluoromethyl)phenoxy]-2,3-dimethylphenyl]-N-cyano-N-methylmethanimidamide
CID 22481216
N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide
CID 22481240
N'-[4-(3-tert-butyl-4-chlorophenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide
CID 24905415
N'-[2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-ethyl-N-methylmethanimidamide
CID 57814408
N'-[4-(3-tert-butylphenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide
CID 58214383
N'-[2,5-dimethyl-4-[4-methyl-3-(trifluoromethyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
CID 58214387

Frequently Asked Questions

What is the IUPAC name of N'-[4-(3-tert-butyl-4-chlorophenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[4-(3-tert-butyl-4-chlorophenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N,N-dimethylmethanimidamide (CID 68586636) is N'-[4-(3-tert-butyl-4-chlorophenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[4-(3-tert-butyl-4-chlorophenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[4-(3-tert-butyl-4-chlorophenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N,N-dimethylmethanimidamide is Cc1cc(Oc2ccc(Cl)c(C(C)(C)C)c2)c(C(F)(F)F)cc1/N=C/N(C)C.
What is the InChIKey of N'-[4-(3-tert-butyl-4-chlorophenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N,N-dimethylmethanimidamide?
The InChIKey is BSCPJQSCTHVUAQ-RPPGKUMJSA-N. The full InChI is InChI=1S/C21H24ClF3N2O/c1-13-9-19(16(21(23,24)25)11-18(13)26-12-27(5)6)28-14-7-8-17(22)15(10-14)20(2,3)4/h7-12H,1-6H3/b26-12+.
What are the key properties of N'-[4-(3-tert-butyl-4-chlorophenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N,N-dimethylmethanimidamide?
N'-[4-(3-tert-butyl-4-chlorophenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N,N-dimethylmethanimidamide has a molecular weight of 412.88 g/mol, XLogP of 6.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(3-tert-butyl-4-chlorophenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 68586636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).