2,2,2-trifluoro-N-[2-[2-[2-[3-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]ethoxy]ethyl]acetamide

C16H17F6N3O4 — CID 11683377

IUPAC2,2,2-trifluoro-N-[2-[2-[2-[3-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]ethoxy]ethyl]acetamide
SMILESO=C(NCCOCCOCCOc1cccc(C2(C(F)(F)F)N=N2)c1)C(F)(F)F
InChIInChI=1S/C16H17F6N3O4/c17-15(18,19)13(26)23-4-5-27-6-7-28-8-9-29-12-3-1-2-11(10-12)14(24-25-14)16(20,21)22/h1-3,10H,4-9H2,(H,23,26)
InChIKeyIHULSHPLVMHDGQ-UHFFFAOYSA-N
MW429.32 g/mol
LogP2.96
Rot. Bonds11

About 2,2,2-trifluoro-N-[2-[2-[2-[3-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]ethoxy]ethyl]acetamide

2,2,2-trifluoro-N-[2-[2-[2-[3-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]ethoxy]ethyl]acetamide (PubChem CID 11683377) has the molecular formula C16H17F6N3O4 and a molecular weight of 429.32 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-[2-[2-[3-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]ethoxy]ethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-[2-[2-[3-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]ethoxy]ethyl]acetamide
PubChem CID11683377
Molecular FormulaC16H17F6N3O4
Molecular Weight429.32 g/mol
Exact Mass429.11
IUPAC Name2,2,2-trifluoro-N-[2-[2-[2-[3-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]ethoxy]ethyl]acetamide
SMILESO=C(NCCOCCOCCOc1cccc(C2(C(F)(F)F)N=N2)c1)C(F)(F)F
InChIInChI=1S/C16H17F6N3O4/c17-15(18,19)13(26)23-4-5-27-6-7-28-8-9-29-12-3-1-2-11(10-12)14(24-25-14)16(20,21)22/h1-3,10H,4-9H2,(H,23,26)
InChIKeyIHULSHPLVMHDGQ-UHFFFAOYSA-N
XLogP2.96
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.32
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[3-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 102180622
2,2,2-trifluoro-N-[2-[3-(1-methoxy-2-phenylethyl)phenoxy]ethyl]acetamide
CID 87132536
2-[3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]pent-4-ynamide
CID 141438615
2,2,2-trifluoro-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]acetamide
CID 86639757
N-[2-[4-(aminomethyl)phenoxy]ethyl]-2,2,2-trifluoroacetamide;hydrochloride
CID 156792793
5-[3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]pent-4-ynamide
CID 87082388
2,2,2-trifluoro-N-[2-[3-(3-hydroxy-3-methylhex-1-ynyl)phenoxy]ethyl]acetamide
CID 87082531
N-[2-(3-ethoxyphenoxy)ethyl]-2,2-dimethylpropanamide
CID 113100569
2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethyl carbamate
CID 175081117
2-amino-2-phenyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
CID 120589464
2,2,2-trifluoro-N-(2-naphthalen-1-yloxyethyl)acetamide
CID 2063074
4-phenoxy-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]butanamide
CID 108934823

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-[2-[2-[3-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]ethoxy]ethyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-[2-[2-[3-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]ethoxy]ethyl]acetamide (CID 11683377) is 2,2,2-trifluoro-N-[2-[2-[2-[3-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]ethoxy]ethyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-[2-[2-[3-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]ethoxy]ethyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-[2-[2-[3-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]ethoxy]ethyl]acetamide is O=C(NCCOCCOCCOc1cccc(C2(C(F)(F)F)N=N2)c1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[2-[2-[2-[3-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]ethoxy]ethyl]acetamide?
The InChIKey is IHULSHPLVMHDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F6N3O4/c17-15(18,19)13(26)23-4-5-27-6-7-28-8-9-29-12-3-1-2-11(10-12)14(24-25-14)16(20,21)22/h1-3,10H,4-9H2,(H,23,26).
What are the key properties of 2,2,2-trifluoro-N-[2-[2-[2-[3-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]ethoxy]ethyl]acetamide?
2,2,2-trifluoro-N-[2-[2-[2-[3-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]ethoxy]ethyl]acetamide has a molecular weight of 429.32 g/mol, XLogP of 2.96, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-[2-[2-[3-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]ethoxy]ethyl]acetamide is sourced from PubChem (CID 11683377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).