2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-N-methyl-N-phenylacetamide

C21H23F5N2O2 — CID 71152051

IUPAC2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-N-methyl-N-phenylacetamide
SMILESCN(C(=O)CNCC(F)(F)c1cccc(OCCCC(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C21H23F5N2O2/c1-28(17-8-3-2-4-9-17)19(29)14-27-15-20(22,23)16-7-5-10-18(13-16)30-12-6-11-21(24,25)26/h2-5,7-10,13,27H,6,11-12,14-15H2,1H3
InChIKeyVIKGAKSHMJHQQE-UHFFFAOYSA-N
MW430.42 g/mol
LogP4.75
Rot. Bonds10

About 2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-N-methyl-N-phenylacetamide

2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-N-methyl-N-phenylacetamide (PubChem CID 71152051) has the molecular formula C21H23F5N2O2 and a molecular weight of 430.42 g/mol. Its IUPAC name is 2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-N-methyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-N-methyl-N-phenylacetamide
PubChem CID71152051
Molecular FormulaC21H23F5N2O2
Molecular Weight430.42 g/mol
Exact Mass430.17
IUPAC Name2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-N-methyl-N-phenylacetamide
SMILESCN(C(=O)CNCC(F)(F)c1cccc(OCCCC(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C21H23F5N2O2/c1-28(17-8-3-2-4-9-17)19(29)14-27-15-20(22,23)16-7-5-10-18(13-16)30-12-6-11-21(24,25)26/h2-5,7-10,13,27H,6,11-12,14-15H2,1H3
InChIKeyVIKGAKSHMJHQQE-UHFFFAOYSA-N
XLogP4.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-phenyl-2-(2,2,2-trifluoroethylamino)acetamide
CID 78914951
N-methyl-N-(2-phenoxyethyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78914965
2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-2-piperidin-1-ylacetaldehyde
CID 89315620
2-(3-fluorophenoxy)-N-methyl-N-phenylacetamide
CID 78762284
N,N-dimethyl-2-[2-[3-(4,4,5-trifluoropentoxy)phenyl]ethylamino]acetamide
CID 155564075
ethyl 3-(4,4,4-trifluorobutoxy)benzoate
CID 70828760
2-[3-(aminomethyl)phenoxy]-N-methyl-N-phenylacetamide
CID 106485204
N-[2-(3-butoxyphenyl)-2,2-difluoroethyl]-3-methoxypropan-1-amine
CID 141357807
5-[3-[3-(3-chlorophenyl)propoxy]phenyl]-5,5-difluoro-N,N-dimethylpentanamide
CID 159598706
2-(cyclopropylmethylamino)-N-methyl-N-phenylacetamide
CID 60842442
N-(4-ethylphenyl)-N-methyl-2-(2,2,2-trifluoroethylamino)acetamide
CID 79260660
N-benzyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;oxalic acid
CID 16614040

Frequently Asked Questions

What is the IUPAC name of 2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-N-methyl-N-phenylacetamide?
The IUPAC name of 2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-N-methyl-N-phenylacetamide (CID 71152051) is 2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-N-methyl-N-phenylacetamide.
What is the SMILES notation for 2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-N-methyl-N-phenylacetamide?
The canonical SMILES for 2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-N-methyl-N-phenylacetamide is CN(C(=O)CNCC(F)(F)c1cccc(OCCCC(F)(F)F)c1)c1ccccc1.
What is the InChIKey of 2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-N-methyl-N-phenylacetamide?
The InChIKey is VIKGAKSHMJHQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F5N2O2/c1-28(17-8-3-2-4-9-17)19(29)14-27-15-20(22,23)16-7-5-10-18(13-16)30-12-6-11-21(24,25)26/h2-5,7-10,13,27H,6,11-12,14-15H2,1H3.
What are the key properties of 2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-N-methyl-N-phenylacetamide?
2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-N-methyl-N-phenylacetamide has a molecular weight of 430.42 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-N-methyl-N-phenylacetamide is sourced from PubChem (CID 71152051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).