[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate

C14H11F14NO3 — CID 91697600

IUPAC[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(NC1CCC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H11F14NO3/c15-9(16,11(19,20)13(23,24)25)7(30)29-5-1-3-6(4-2-5)32-8(31)10(17,18)12(21,22)14(26,27)28/h5-6H,1-4H2,(H,29,30)
InChIKeyQOJCUUICYURVLT-UHFFFAOYSA-N
MW507.22 g/mol
LogP4.62
Rot. Bonds6

About [4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate

[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91697600) has the molecular formula C14H11F14NO3 and a molecular weight of 507.22 g/mol. Its IUPAC name is [4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91697600
Molecular FormulaC14H11F14NO3
Molecular Weight507.22 g/mol
Exact Mass507.05
IUPAC Name[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(NC1CCC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H11F14NO3/c15-9(16,11(19,20)13(23,24)25)7(30)29-5-1-3-6(4-2-5)32-8(31)10(17,18)12(21,22)14(26,27)28/h5-6H,1-4H2,(H,29,30)
InChIKeyQOJCUUICYURVLT-UHFFFAOYSA-N
XLogP4.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.22
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5,5-Pentafluoropentyl 4-(cyclohexylamino)-4-oxobutanoate
CID 2843558
6-Amino-1-hexanol, N,O-bis(pentafluoropropionyl)-
CID 91726879
6-Amino-1-hexanol, N,O-bis(heptafluorobutyryl)-
CID 91736164
2,2,3,3-Tetrafluoropropyl 4-(cyclohexylamino)-4-oxobutanoate
CID 2245384
2,2,3,3,4,4,4-Heptafluoro-N-[trans-4-hydroxycyclohexyl]butanamide
CID 91697599
trans-4-(2,2,3,3,3-Pentafluoropropanamido)cyclohexyl 2,2,3,3,3-pentafluoropropanoate
CID 91697604
trans-4-(2,2,2-Trifluoroacetamido)cyclohexyl 2,2,2-trifluoroacetate
CID 91697605
trans-4-[2,2,3,3,3-Pentafluoro-N-(2,2,3,3,3-pentafluoropropanoyl)propanamido]cyclohexyl 2,2,3,3,3-pentafluoropropanoate
CID 91697674
trans-4-[2,2,3,3,4,4,4-Heptafluoro-N-(2,2,3,3,4,4,4-heptafluorobutanoyl)butanamido]cyclohexyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91697676
N-[4-(trifluoromethoxy)cyclohexyl]acetamide
CID 126663694
[4-[(2,2,2-Trifluoroacetyl)amino]cyclohexyl] carbamate
CID 175189061
N-[4-(difluoromethoxy)cyclohexyl]acetamide
CID 175986822

Frequently Asked Questions

What is the IUPAC name of [4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91697600) is [4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate is O=C(NC1CCC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is QOJCUUICYURVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F14NO3/c15-9(16,11(19,20)13(23,24)25)7(30)29-5-1-3-6(4-2-5)32-8(31)10(17,18)12(21,22)14(26,27)28/h5-6H,1-4H2,(H,29,30).
What are the key properties of [4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 507.22 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91697600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).