ethyl 3-(butylamino)-4,4,5,5,6,6,6-heptafluorohexanoate

C12H18F7NO2 — CID 121003731

IUPACethyl 3-(butylamino)-4,4,5,5,6,6,6-heptafluorohexanoate
SMILESCCCCNC(CC(=O)OCC)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H18F7NO2/c1-3-5-6-20-8(7-9(21)22-4-2)10(13,14)11(15,16)12(17,18)19/h8,20H,3-7H2,1-2H3
InChIKeyJZAVLGVXYZAKEC-UHFFFAOYSA-N
MW341.27 g/mol
LogP3.53
Rot. Bonds9

About ethyl 3-(butylamino)-4,4,5,5,6,6,6-heptafluorohexanoate

ethyl 3-(butylamino)-4,4,5,5,6,6,6-heptafluorohexanoate (PubChem CID 121003731) has the molecular formula C12H18F7NO2 and a molecular weight of 341.27 g/mol. Its IUPAC name is ethyl 3-(butylamino)-4,4,5,5,6,6,6-heptafluorohexanoate.

Molecular Properties

Compound Nameethyl 3-(butylamino)-4,4,5,5,6,6,6-heptafluorohexanoate
PubChem CID121003731
Molecular FormulaC12H18F7NO2
Molecular Weight341.27 g/mol
Exact Mass341.12
IUPAC Nameethyl 3-(butylamino)-4,4,5,5,6,6,6-heptafluorohexanoate
SMILESCCCCNC(CC(=O)OCC)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H18F7NO2/c1-3-5-6-20-8(7-9(21)22-4-2)10(13,14)11(15,16)12(17,18)19/h8,20H,3-7H2,1-2H3
InChIKeyJZAVLGVXYZAKEC-UHFFFAOYSA-N
XLogP3.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-[(2-ethoxy-2-oxoethyl)amino]-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
CID 14983321
beta-Alanine, n-heptafluorobutyryl-, hexyl ester
CID 91739902
Ethyl 3-acetamidohexanoate
CID 22460015
ethyl (3R)-3-acetamidohexanoate
CID 101002529
ethyl 2-[(2S)-pyrrolidin-2-yl]acetate;2,2,2-trifluoroacetic acid
CID 70429209
Ethyl 4,4,4-trifluoro-3-(oxan-4-ylamino)butanoate
CID 118454598
Ethyl 4,4,4-trifluoro-3-(propan-2-ylamino)butanoate
CID 140629487
Ethyl 2,2-difluoro-2-pyrrolidin-2-ylacetate
CID 175429960
Ethyl 3-(cyclopropylamino)hexanoate
CID 154585691
Ethyl 3-(dodecylamino)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoate
CID 10578639
methyl 2-[(2S)-pyrrolidin-1-ium-2-yl]acetate;2,2,2-trifluoroacetate
CID 10634877
Ethyl 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)octanoate
CID 10747523

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(butylamino)-4,4,5,5,6,6,6-heptafluorohexanoate?
The IUPAC name of ethyl 3-(butylamino)-4,4,5,5,6,6,6-heptafluorohexanoate (CID 121003731) is ethyl 3-(butylamino)-4,4,5,5,6,6,6-heptafluorohexanoate.
What is the SMILES notation for ethyl 3-(butylamino)-4,4,5,5,6,6,6-heptafluorohexanoate?
The canonical SMILES for ethyl 3-(butylamino)-4,4,5,5,6,6,6-heptafluorohexanoate is CCCCNC(CC(=O)OCC)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 3-(butylamino)-4,4,5,5,6,6,6-heptafluorohexanoate?
The InChIKey is JZAVLGVXYZAKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F7NO2/c1-3-5-6-20-8(7-9(21)22-4-2)10(13,14)11(15,16)12(17,18)19/h8,20H,3-7H2,1-2H3.
What are the key properties of ethyl 3-(butylamino)-4,4,5,5,6,6,6-heptafluorohexanoate?
ethyl 3-(butylamino)-4,4,5,5,6,6,6-heptafluorohexanoate has a molecular weight of 341.27 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(butylamino)-4,4,5,5,6,6,6-heptafluorohexanoate is sourced from PubChem (CID 121003731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).