bis[4-(trifluoromethyl)phenyl]methyl 2,2,2-trichloroethanimidate

C17H10Cl3F6NO — CID 177058015

IUPACbis[4-(trifluoromethyl)phenyl]methyl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C17H10Cl3F6NO/c18-15(19,20)14(27)28-13(9-1-5-11(6-2-9)16(21,22)23)10-3-7-12(8-4-10)17(24,25)26/h1-8,13,27H/b27-14+
InChIKeyCUUAPUGIYLBAOB-MZJWZYIUSA-N
MW464.62 g/mol
LogP7.18
Rot. Bonds3

About bis[4-(trifluoromethyl)phenyl]methyl 2,2,2-trichloroethanimidate

bis[4-(trifluoromethyl)phenyl]methyl 2,2,2-trichloroethanimidate (PubChem CID 177058015) has the molecular formula C17H10Cl3F6NO and a molecular weight of 464.62 g/mol. Its IUPAC name is bis[4-(trifluoromethyl)phenyl]methyl 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Namebis[4-(trifluoromethyl)phenyl]methyl 2,2,2-trichloroethanimidate
PubChem CID177058015
Molecular FormulaC17H10Cl3F6NO
Molecular Weight464.62 g/mol
Exact Mass462.97
IUPAC Namebis[4-(trifluoromethyl)phenyl]methyl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C17H10Cl3F6NO/c18-15(19,20)14(27)28-13(9-1-5-11(6-2-9)16(21,22)23)10-3-7-12(8-4-10)17(24,25)26/h1-8,13,27H/b27-14+
InChIKeyCUUAPUGIYLBAOB-MZJWZYIUSA-N
XLogP7.18
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.62
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-bromo-2-[4-(trifluoromethyl)phenyl]ethanimine
CID 142156954
benzhydryl 4-(trifluoromethyl)benzoate
CID 132819939
propan-2-yl 2-[4-(trifluoromethyl)phenyl]butanoate
CID 162537342
1-[2-bromoethoxy-[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzene
CID 10048141
1-[chloro(methoxy)methyl]-4-(trifluoromethyl)benzene
CID 15657440
1-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzene
CID 14292463
[(R)-(4-chlorophenyl)-phenylmethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2424390
[4-[4-(trifluoromethyl)phenoxy]phenyl]methanediol
CID 163225602
2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl chloride
CID 57421218
2,2-difluoro-1-[4-(trifluoromethyl)phenyl]ethanol
CID 79016422
2-phenylpropan-2-yl 2,2,2-trichloroethanimidate
CID 11140517
1-[(1S)-1-methoxyethyl]-4-(trifluoromethyl)benzene
CID 71379545

Frequently Asked Questions

What is the IUPAC name of bis[4-(trifluoromethyl)phenyl]methyl 2,2,2-trichloroethanimidate?
The IUPAC name of bis[4-(trifluoromethyl)phenyl]methyl 2,2,2-trichloroethanimidate (CID 177058015) is bis[4-(trifluoromethyl)phenyl]methyl 2,2,2-trichloroethanimidate.
What is the SMILES notation for bis[4-(trifluoromethyl)phenyl]methyl 2,2,2-trichloroethanimidate?
The canonical SMILES for bis[4-(trifluoromethyl)phenyl]methyl 2,2,2-trichloroethanimidate is [H]/N=C(/OC(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of bis[4-(trifluoromethyl)phenyl]methyl 2,2,2-trichloroethanimidate?
The InChIKey is CUUAPUGIYLBAOB-MZJWZYIUSA-N. The full InChI is InChI=1S/C17H10Cl3F6NO/c18-15(19,20)14(27)28-13(9-1-5-11(6-2-9)16(21,22)23)10-3-7-12(8-4-10)17(24,25)26/h1-8,13,27H/b27-14+.
What are the key properties of bis[4-(trifluoromethyl)phenyl]methyl 2,2,2-trichloroethanimidate?
bis[4-(trifluoromethyl)phenyl]methyl 2,2,2-trichloroethanimidate has a molecular weight of 464.62 g/mol, XLogP of 7.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(trifluoromethyl)phenyl]methyl 2,2,2-trichloroethanimidate is sourced from PubChem (CID 177058015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).