tert-butyl N-[(3R)-4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylheptan-3-yl]carbamate

C18H20F9NO2 — CID 102171909

IUPACtert-butyl N-[(3R)-4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylheptan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CCc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H20F9NO2/c1-14(2,3)30-13(29)28-12(10-9-11-7-5-4-6-8-11)15(19,20)16(21,22)17(23,24)18(25,26)27/h4-8,12H,9-10H2,1-3H3,(H,28,29)/t12-/m1/s1
InChIKeyNYAYNGHQZYHJGO-GFCCVEGCSA-N
MW453.35 g/mol
LogP5.98
Rot. Bonds7

About tert-butyl N-[(3R)-4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylheptan-3-yl]carbamate

tert-butyl N-[(3R)-4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylheptan-3-yl]carbamate (PubChem CID 102171909) has the molecular formula C18H20F9NO2 and a molecular weight of 453.35 g/mol. Its IUPAC name is tert-butyl N-[(3R)-4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylheptan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylheptan-3-yl]carbamate
PubChem CID102171909
Molecular FormulaC18H20F9NO2
Molecular Weight453.35 g/mol
Exact Mass453.14
IUPAC Nametert-butyl N-[(3R)-4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylheptan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CCc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H20F9NO2/c1-14(2,3)30-13(29)28-12(10-9-11-7-5-4-6-8-11)15(19,20)16(21,22)17(23,24)18(25,26)27/h4-8,12H,9-10H2,1-3H3,(H,28,29)/t12-/m1/s1
InChIKeyNYAYNGHQZYHJGO-GFCCVEGCSA-N
XLogP5.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.35
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3R)-4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylheptan-3-yl]carbamate with MolForge

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Related Compounds

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tert-butyl N-[6-[[1-(2-phenylethyl)piperidin-4-yl]amino]hexyl]carbamate
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tert-butyl N-[8-[[1-(2-phenylethyl)piperidin-4-yl]amino]octyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylheptan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylheptan-3-yl]carbamate (CID 102171909) is tert-butyl N-[(3R)-4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylheptan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylheptan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylheptan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CCc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(3R)-4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylheptan-3-yl]carbamate?
The InChIKey is NYAYNGHQZYHJGO-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20F9NO2/c1-14(2,3)30-13(29)28-12(10-9-11-7-5-4-6-8-11)15(19,20)16(21,22)17(23,24)18(25,26)27/h4-8,12H,9-10H2,1-3H3,(H,28,29)/t12-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylheptan-3-yl]carbamate?
tert-butyl N-[(3R)-4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylheptan-3-yl]carbamate has a molecular weight of 453.35 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylheptan-3-yl]carbamate is sourced from PubChem (CID 102171909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).