[4-(methylamino)phenyl] 4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]benzoate

C18H13F6NO3 — CID 58616826

IUPAC[4-(methylamino)phenyl] 4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]benzoate
SMILESCNc1ccc(OC(=O)c2ccc(C(=O)C(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H13F6NO3/c1-25-12-6-8-13(9-7-12)28-16(27)11-4-2-10(3-5-11)14(26)15(17(19,20)21)18(22,23)24/h2-9,15,25H,1H3
InChIKeyRBDGLROWERBLAD-UHFFFAOYSA-N
MW405.29 g/mol
LogP4.87
Rot. Bonds5

About [4-(methylamino)phenyl] 4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]benzoate

[4-(methylamino)phenyl] 4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]benzoate (PubChem CID 58616826) has the molecular formula C18H13F6NO3 and a molecular weight of 405.29 g/mol. Its IUPAC name is [4-(methylamino)phenyl] 4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]benzoate.

Molecular Properties

Compound Name[4-(methylamino)phenyl] 4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]benzoate
PubChem CID58616826
Molecular FormulaC18H13F6NO3
Molecular Weight405.29 g/mol
Exact Mass405.08
IUPAC Name[4-(methylamino)phenyl] 4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]benzoate
SMILESCNc1ccc(OC(=O)c2ccc(C(=O)C(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H13F6NO3/c1-25-12-6-8-13(9-7-12)28-16(27)11-4-2-10(3-5-11)14(26)15(17(19,20)21)18(22,23)24/h2-9,15,25H,1H3
InChIKeyRBDGLROWERBLAD-UHFFFAOYSA-N
XLogP4.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(methylamino)phenyl] 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)benzoate
CID 58616836
4-O-[4-(methylamino)phenyl] 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) benzene-1,4-dicarboxylate
CID 58616841
[4-(methylamino)phenyl] 4-(3-methylbutoxy)benzoate
CID 59030053
[4-(4-methoxycarbonyloxybenzoyl)oxyphenyl] 4-methoxycarbonyloxybenzoate
CID 54385395
4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 130452470
4-(4-fluorobenzoyl)oxybenzoic acid
CID 54854967
(4-methoxycarbonylphenyl) 4-acetamidobenzoate
CID 7761360
bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] benzene-1,4-dicarboxylate
CID 168866198
1-(4-aminophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103311154
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
[4-[4-(methylamino)phenyl]phenyl] 4-[2-[2-[2-(2-phosphanylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate
CID 170127805
(4-fluorophenyl) 4-[1-(trifluoromethoxy)propyl]benzoate
CID 139813519

Frequently Asked Questions

What is the IUPAC name of [4-(methylamino)phenyl] 4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]benzoate?
The IUPAC name of [4-(methylamino)phenyl] 4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]benzoate (CID 58616826) is [4-(methylamino)phenyl] 4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]benzoate.
What is the SMILES notation for [4-(methylamino)phenyl] 4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]benzoate?
The canonical SMILES for [4-(methylamino)phenyl] 4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]benzoate is CNc1ccc(OC(=O)c2ccc(C(=O)C(C(F)(F)F)C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-(methylamino)phenyl] 4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]benzoate?
The InChIKey is RBDGLROWERBLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6NO3/c1-25-12-6-8-13(9-7-12)28-16(27)11-4-2-10(3-5-11)14(26)15(17(19,20)21)18(22,23)24/h2-9,15,25H,1H3.
What are the key properties of [4-(methylamino)phenyl] 4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]benzoate?
[4-(methylamino)phenyl] 4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]benzoate has a molecular weight of 405.29 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylamino)phenyl] 4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]benzoate is sourced from PubChem (CID 58616826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).