[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-phenylpropyl] 2,2,3,3,4,4,4-heptafluorobutanoate

C18H13F14NO3 — CID 620288

IUPAC[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-phenylpropyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC(C(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1)N(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H13F14NO3/c1-8(33(2)11(34)13(19,20)15(23,24)17(27,28)29)10(9-6-4-3-5-7-9)36-12(35)14(21,22)16(25,26)18(30,31)32/h3-8,10H,1-2H3
InChIKeyBCMWTPKOZMDVHA-UHFFFAOYSA-N
MW557.28 g/mol
LogP5.78
Rot. Bonds8

About [2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-phenylpropyl] 2,2,3,3,4,4,4-heptafluorobutanoate

[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-phenylpropyl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 620288) has the molecular formula C18H13F14NO3 and a molecular weight of 557.28 g/mol. Its IUPAC name is [2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-phenylpropyl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-phenylpropyl] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID620288
Molecular FormulaC18H13F14NO3
Molecular Weight557.28 g/mol
Exact Mass557.07
IUPAC Name[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-phenylpropyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC(C(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1)N(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H13F14NO3/c1-8(33(2)11(34)13(19,20)15(23,24)17(27,28)29)10(9-6-4-3-5-7-9)36-12(35)14(21,22)16(25,26)18(30,31)32/h3-8,10H,1-2H3
InChIKeyBCMWTPKOZMDVHA-UHFFFAOYSA-N
XLogP5.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.28
LogP ≤ 55.78
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

[cyano(phenyl)methyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 90903060
(2-fluoro-1-phenylpropyl) 2,2,2-trifluoroacetate
CID 154716345
[(3-chlorophenyl)-phenylmethyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 101487808
2,2-difluoro-N,N'-dimethyl-N-[(1R)-1-phenylethyl]-N'-[(1S)-1-phenylethyl]propanediamide
CID 7310648
[(1R,3S)-4-[[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]-methylamino]-3-methyl-4-oxo-1-phenylbutyl] acetate
CID 10598472
[(1S,2R)-3,3,3-trifluoro-1,2-diphenylpropyl] acetate
CID 164670469
[4-[N-(2,2,3,3,4,4,4-heptafluorobutanoyl)anilino]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91724395
(4-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 532392
2,2,3,3,4,4,4-heptafluoro-N-(1,1,1,2,3-pentadeuterio-3-phenylpropan-2-yl)-N-(trideuteriomethyl)butanamide
CID 102002622
2,2,3,3,4,4,4-heptafluorobutyl 2-acetyloxy-2-phenylacetate
CID 101257070
(2-fluoro-1-phenylpropyl)-methylcarbamic acid
CID 57373616
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpropanamide
CID 11138684

Frequently Asked Questions

What is the IUPAC name of [2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-phenylpropyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-phenylpropyl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 620288) is [2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-phenylpropyl] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-phenylpropyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-phenylpropyl] 2,2,3,3,4,4,4-heptafluorobutanoate is CC(C(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1)N(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-phenylpropyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is BCMWTPKOZMDVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F14NO3/c1-8(33(2)11(34)13(19,20)15(23,24)17(27,28)29)10(9-6-4-3-5-7-9)36-12(35)14(21,22)16(25,26)18(30,31)32/h3-8,10H,1-2H3.
What are the key properties of [2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-phenylpropyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-phenylpropyl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 557.28 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-phenylpropyl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 620288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).