[phenylmethoxycarbonyl(trifluoromethyl)amino] 4-(trifluoromethyl)benzoate

C17H11F6NO4 — CID 164674995

IUPAC[phenylmethoxycarbonyl(trifluoromethyl)amino] 4-(trifluoromethyl)benzoate
SMILESO=C(ON(C(=O)OCc1ccccc1)C(F)(F)F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H11F6NO4/c18-16(19,20)13-8-6-12(7-9-13)14(25)28-24(17(21,22)23)15(26)27-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyOTLZRRZIDCNEMW-UHFFFAOYSA-N
MW407.27 g/mol
LogP4.94
Rot. Bonds3

About [phenylmethoxycarbonyl(trifluoromethyl)amino] 4-(trifluoromethyl)benzoate

[phenylmethoxycarbonyl(trifluoromethyl)amino] 4-(trifluoromethyl)benzoate (PubChem CID 164674995) has the molecular formula C17H11F6NO4 and a molecular weight of 407.27 g/mol. Its IUPAC name is [phenylmethoxycarbonyl(trifluoromethyl)amino] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[phenylmethoxycarbonyl(trifluoromethyl)amino] 4-(trifluoromethyl)benzoate
PubChem CID164674995
Molecular FormulaC17H11F6NO4
Molecular Weight407.27 g/mol
Exact Mass407.06
IUPAC Name[phenylmethoxycarbonyl(trifluoromethyl)amino] 4-(trifluoromethyl)benzoate
SMILESO=C(ON(C(=O)OCc1ccccc1)C(F)(F)F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H11F6NO4/c18-16(19,20)13-8-6-12(7-9-13)14(25)28-24(17(21,22)23)15(26)27-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyOTLZRRZIDCNEMW-UHFFFAOYSA-N
XLogP4.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzoate
CID 67186842
[4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate
CID 2743784
(4-chlorophenyl)methyl 4-(trifluoromethyl)benzoate
CID 599354
[3,5-bis(trifluoromethyl)phenyl]methyl benzoate
CID 529787
benzyl 4-(trifluoromethoxy)benzoate
CID 138483399
[(4-tert-butylbenzoyl)-phenylmethoxyamino] 4-tert-butylbenzoate
CID 24848461
benzyl 3-oxo-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 44557730
benzyl benzoate
CID 2345
benzyl 4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate
CID 108563054
amino 4-(trifluoromethyl)benzoate
CID 23201930
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-(trifluoromethyl)benzoate
CID 71823627
benzyl N-benzyl-N-(2,2-difluoro-3-hydroxypropyl)carbamate
CID 132938956

Frequently Asked Questions

What is the IUPAC name of [phenylmethoxycarbonyl(trifluoromethyl)amino] 4-(trifluoromethyl)benzoate?
The IUPAC name of [phenylmethoxycarbonyl(trifluoromethyl)amino] 4-(trifluoromethyl)benzoate (CID 164674995) is [phenylmethoxycarbonyl(trifluoromethyl)amino] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [phenylmethoxycarbonyl(trifluoromethyl)amino] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [phenylmethoxycarbonyl(trifluoromethyl)amino] 4-(trifluoromethyl)benzoate is O=C(ON(C(=O)OCc1ccccc1)C(F)(F)F)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [phenylmethoxycarbonyl(trifluoromethyl)amino] 4-(trifluoromethyl)benzoate?
The InChIKey is OTLZRRZIDCNEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F6NO4/c18-16(19,20)13-8-6-12(7-9-13)14(25)28-24(17(21,22)23)15(26)27-10-11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of [phenylmethoxycarbonyl(trifluoromethyl)amino] 4-(trifluoromethyl)benzoate?
[phenylmethoxycarbonyl(trifluoromethyl)amino] 4-(trifluoromethyl)benzoate has a molecular weight of 407.27 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [phenylmethoxycarbonyl(trifluoromethyl)amino] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 164674995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).