2-(4-heptoxyanilino)-N-[3-(trifluoromethyl)phenyl]acetamide

C22H27F3N2O2 — CID 54821633

IUPAC2-(4-heptoxyanilino)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCCCCCCOc1ccc(NCC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H27F3N2O2/c1-2-3-4-5-6-14-29-20-12-10-18(11-13-20)26-16-21(28)27-19-9-7-8-17(15-19)22(23,24)25/h7-13,15,26H,2-6,14,16H2,1H3,(H,27,28)
InChIKeyGAFHVKRBKHTQFQ-UHFFFAOYSA-N
MW408.46 g/mol
LogP6.11
Rot. Bonds11

About 2-(4-heptoxyanilino)-N-[3-(trifluoromethyl)phenyl]acetamide

2-(4-heptoxyanilino)-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 54821633) has the molecular formula C22H27F3N2O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-(4-heptoxyanilino)-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-heptoxyanilino)-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID54821633
Molecular FormulaC22H27F3N2O2
Molecular Weight408.46 g/mol
Exact Mass408.20
IUPAC Name2-(4-heptoxyanilino)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCCCCCCOc1ccc(NCC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H27F3N2O2/c1-2-3-4-5-6-14-29-20-12-10-18(11-13-20)26-16-21(28)27-19-9-7-8-17(15-19)22(23,24)25/h7-13,15,26H,2-6,14,16H2,1H3,(H,27,28)
InChIKeyGAFHVKRBKHTQFQ-UHFFFAOYSA-N
XLogP6.11
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-hexoxyphenyl)-2-[3-(trifluoromethyl)anilino]acetamide
CID 54833824
3-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54844272
N-(3-butoxyphenyl)-2-(4-heptoxyanilino)acetamide
CID 54821837
N-[3-[[2-(4-heptoxyanilino)acetyl]amino]phenyl]-2-methylpropanamide
CID 54821435
N-(3-heptoxyphenyl)-2-(4-methoxyanilino)acetamide
CID 54812359
N-(3-hexoxyphenyl)-2-(4-methoxyanilino)acetamide
CID 54812522
2-(4-propan-2-yloxyanilino)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 54822451
3-[(4-hexoxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26167860
2-(4-butoxyanilino)-N-(3-propoxyphenyl)acetamide
CID 54820125
N-[4-(2,2,2-trifluoroethoxy)phenyl]-2-[3-(trifluoromethyl)anilino]acetamide
CID 56550067
N-(4-ethoxyphenyl)-2-(3-heptoxyanilino)acetamide
CID 54829289
2-(4-ethoxyanilino)-N-(4-heptoxyphenyl)acetamide
CID 54811590

Frequently Asked Questions

What is the IUPAC name of 2-(4-heptoxyanilino)-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(4-heptoxyanilino)-N-[3-(trifluoromethyl)phenyl]acetamide (CID 54821633) is 2-(4-heptoxyanilino)-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(4-heptoxyanilino)-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(4-heptoxyanilino)-N-[3-(trifluoromethyl)phenyl]acetamide is CCCCCCCOc1ccc(NCC(=O)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-(4-heptoxyanilino)-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is GAFHVKRBKHTQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O2/c1-2-3-4-5-6-14-29-20-12-10-18(11-13-20)26-16-21(28)27-19-9-7-8-17(15-19)22(23,24)25/h7-13,15,26H,2-6,14,16H2,1H3,(H,27,28).
What are the key properties of 2-(4-heptoxyanilino)-N-[3-(trifluoromethyl)phenyl]acetamide?
2-(4-heptoxyanilino)-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 408.46 g/mol, XLogP of 6.11, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-heptoxyanilino)-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 54821633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).