2-(N-ethyl-3-methylanilino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate

C15H16F7NO2 — CID 91719559

IUPAC2-(N-ethyl-3-methylanilino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCN(CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1cccc(C)c1
InChIInChI=1S/C15H16F7NO2/c1-3-23(11-6-4-5-10(2)9-11)7-8-25-12(24)13(16,17)14(18,19)15(20,21)22/h4-6,9H,3,7-8H2,1-2H3
InChIKeyPTGIOONROYONRR-UHFFFAOYSA-N
MW375.28 g/mol
LogP4.20
Rot. Bonds7

About 2-(N-ethyl-3-methylanilino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate

2-(N-ethyl-3-methylanilino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91719559) has the molecular formula C15H16F7NO2 and a molecular weight of 375.28 g/mol. Its IUPAC name is 2-(N-ethyl-3-methylanilino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name2-(N-ethyl-3-methylanilino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91719559
Molecular FormulaC15H16F7NO2
Molecular Weight375.28 g/mol
Exact Mass375.11
IUPAC Name2-(N-ethyl-3-methylanilino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCN(CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1cccc(C)c1
InChIInChI=1S/C15H16F7NO2/c1-3-23(11-6-4-5-10(2)9-11)7-8-25-12(24)13(16,17)14(18,19)15(20,21)22/h4-6,9H,3,7-8H2,1-2H3
InChIKeyPTGIOONROYONRR-UHFFFAOYSA-N
XLogP4.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-[3-(trifluoromethyl)anilino]acetate
CID 251270
Potassium;2-[1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate
CID 67022348
Glycine, N-ethyl-N-(3-methylphenyl)-, 2,2,2-trifluoroethyl ester
CID 174709
(4-Trifluoromethyl-phenylamino)-acetic acid ethyl ester
CID 302677
(3-Trifluoromethyl-phenylamino)-acetic acid ethyl ester
CID 247832
Hexanedioic acid, 1,6-bis(2-(ethyl(3-methylphenyl)amino)ethyl) ester
CID 117800
Ethyl [(3-methylphenyl)amino]acetate
CID 302673
N-Ethyl-N-(2-methoxyethyl)-m-toluidine
CID 92532
1-Piperazineethanol, 4-(3-(trifluoromethyl)phenyl)-, acetate (ester), monohydrochloride
CID 3043398
Benzenamine, N-(2-ethoxyethyl)-N-ethyl-3-methyl-
CID 15375291
3-[4-(3-Trifluoromethyl-phenyl)-piperazin-1-yl]-dihydrofuran-2-one
CID 45111216
Acetic acid 2,2,2-trifluoro-1-{[(3-fluoro-phenyl)-(3-trifluoromethyl-benzyl)-amino]-methyl}-ethyl ester
CID 11015376

Frequently Asked Questions

What is the IUPAC name of 2-(N-ethyl-3-methylanilino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of 2-(N-ethyl-3-methylanilino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91719559) is 2-(N-ethyl-3-methylanilino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for 2-(N-ethyl-3-methylanilino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for 2-(N-ethyl-3-methylanilino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate is CCN(CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1cccc(C)c1.
What is the InChIKey of 2-(N-ethyl-3-methylanilino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is PTGIOONROYONRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F7NO2/c1-3-23(11-6-4-5-10(2)9-11)7-8-25-12(24)13(16,17)14(18,19)15(20,21)22/h4-6,9H,3,7-8H2,1-2H3.
What are the key properties of 2-(N-ethyl-3-methylanilino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
2-(N-ethyl-3-methylanilino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 375.28 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethyl-3-methylanilino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91719559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).