N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-benzodioxole-4-carboxamide

C17H14F3NO4 — CID 55855159

IUPACN-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-benzodioxole-4-carboxamide
SMILESO=C(NCCOc1ccc(C(F)(F)F)cc1)c1cccc2c1OCO2
InChIInChI=1S/C17H14F3NO4/c18-17(19,20)11-4-6-12(7-5-11)23-9-8-21-16(22)13-2-1-3-14-15(13)25-10-24-14/h1-7H,8-10H2,(H,21,22)
InChIKeyXINWGPGKDKWCGW-UHFFFAOYSA-N
MW353.30 g/mol
LogP3.24
Rot. Bonds5

About N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-benzodioxole-4-carboxamide

N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-benzodioxole-4-carboxamide (PubChem CID 55855159) has the molecular formula C17H14F3NO4 and a molecular weight of 353.30 g/mol. Its IUPAC name is N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-benzodioxole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-benzodioxole-4-carboxamide
PubChem CID55855159
Molecular FormulaC17H14F3NO4
Molecular Weight353.30 g/mol
Exact Mass353.09
IUPAC NameN-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-benzodioxole-4-carboxamide
SMILESO=C(NCCOc1ccc(C(F)(F)F)cc1)c1cccc2c1OCO2
InChIInChI=1S/C17H14F3NO4/c18-17(19,20)11-4-6-12(7-5-11)23-9-8-21-16(22)13-2-1-3-14-15(13)25-10-24-14/h1-7H,8-10H2,(H,21,22)
InChIKeyXINWGPGKDKWCGW-UHFFFAOYSA-N
XLogP3.24
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-1,3-benzodioxole-4-carboxamide
CID 110699403
N-[2-(4-methylphenoxy)ethyl]-4-(trifluoromethyl)benzamide
CID 8960957
methyl 2-[2-[2-[4-(trifluoromethyl)phenoxy]ethylcarbamoyl]phenyl]sulfanylpropanoate
CID 55882246
(4-propoxyphenyl) 1,3-benzodioxole-4-carboxylate
CID 55861432
N-[2-(4-chlorophenyl)-2-methylpropyl]-1,3-benzodioxole-4-carboxamide
CID 55902915
4-(1,3-dithiolan-2-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 122157598
2-(4-chlorophenyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]acetamide
CID 55803102
3-amino-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride
CID 119296668
N-[3-(4-chlorophenoxy)propyl]-N-methyl-1,3-benzodioxole-4-carboxamide
CID 55898097
5-chloro-2-methoxy-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 55803100
N-[2-(4-tert-butylphenoxy)ethyl]-2-chlorobenzamide
CID 27861720
N-[2-(3-methylphenoxy)ethyl]-4-(trifluoromethyl)benzamide
CID 27859219

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-benzodioxole-4-carboxamide?
The IUPAC name of N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-benzodioxole-4-carboxamide (CID 55855159) is N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-benzodioxole-4-carboxamide.
What is the SMILES notation for N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-benzodioxole-4-carboxamide?
The canonical SMILES for N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-benzodioxole-4-carboxamide is O=C(NCCOc1ccc(C(F)(F)F)cc1)c1cccc2c1OCO2.
What is the InChIKey of N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-benzodioxole-4-carboxamide?
The InChIKey is XINWGPGKDKWCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO4/c18-17(19,20)11-4-6-12(7-5-11)23-9-8-21-16(22)13-2-1-3-14-15(13)25-10-24-14/h1-7H,8-10H2,(H,21,22).
What are the key properties of N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-benzodioxole-4-carboxamide?
N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-benzodioxole-4-carboxamide has a molecular weight of 353.30 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 55855159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).