tert-butyl N-[(1R,2R)-6,7-difluoro-2-(2,2,3,3,4,4,5,5,5-nonafluoropentylamino)-1,2-dihydronaphthalen-1-yl]carbamate

C20H19F11N2O2 — CID 132508320

IUPACtert-butyl N-[(1R,2R)-6,7-difluoro-2-(2,2,3,3,4,4,5,5,5-nonafluoropentylamino)-1,2-dihydronaphthalen-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1c2cc(F)c(F)cc2C=C[C@H]1NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H19F11N2O2/c1-16(2,3)35-15(34)33-14-10-7-12(22)11(21)6-9(10)4-5-13(14)32-8-17(23,24)18(25,26)19(27,28)20(29,30)31/h4-7,13-14,32H,8H2,1-3H3,(H,33,34)/t13-,14-/m1/s1
InChIKeyPOJZQKRELRGECA-ZIAGYGMSSA-N
MW528.36 g/mol
LogP5.98
Rot. Bonds6

About tert-butyl N-[(1R,2R)-6,7-difluoro-2-(2,2,3,3,4,4,5,5,5-nonafluoropentylamino)-1,2-dihydronaphthalen-1-yl]carbamate

tert-butyl N-[(1R,2R)-6,7-difluoro-2-(2,2,3,3,4,4,5,5,5-nonafluoropentylamino)-1,2-dihydronaphthalen-1-yl]carbamate (PubChem CID 132508320) has the molecular formula C20H19F11N2O2 and a molecular weight of 528.36 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-6,7-difluoro-2-(2,2,3,3,4,4,5,5,5-nonafluoropentylamino)-1,2-dihydronaphthalen-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-6,7-difluoro-2-(2,2,3,3,4,4,5,5,5-nonafluoropentylamino)-1,2-dihydronaphthalen-1-yl]carbamate
PubChem CID132508320
Molecular FormulaC20H19F11N2O2
Molecular Weight528.36 g/mol
Exact Mass528.13
IUPAC Nametert-butyl N-[(1R,2R)-6,7-difluoro-2-(2,2,3,3,4,4,5,5,5-nonafluoropentylamino)-1,2-dihydronaphthalen-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1c2cc(F)c(F)cc2C=C[C@H]1NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H19F11N2O2/c1-16(2,3)35-15(34)33-14-10-7-12(22)11(21)6-9(10)4-5-13(14)32-8-17(23,24)18(25,26)19(27,28)20(29,30)31/h4-7,13-14,32H,8H2,1-3H3,(H,33,34)/t13-,14-/m1/s1
InChIKeyPOJZQKRELRGECA-ZIAGYGMSSA-N
XLogP5.98
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.36
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1R)-6,7-difluoro-1,2-dihydronaphthalen-1-yl]carbamate
CID 138979618
tert-butyl N-[(1S,2R)-6,7-dimethoxy-2-phenyl-1,2-dihydronaphthalen-1-yl]carbamate
CID 11326505
tert-butyl N-[(1S,2S)-2-(4-bromoanilino)-1,2-dihydronaphthalen-1-yl]carbamate
CID 122382364
tert-butyl N-[(1R,2R)-6,7-dimethoxy-2-[4-(trifluoromethyl)piperidin-1-yl]-1,2-dihydronaphthalen-1-yl]carbamate
CID 132508324
tert-butyl N-[(1R,2S)-6,7-dibromo-2-(2-phenylethynyl)-1,2-dihydronaphthalen-1-yl]carbamate
CID 134948270
tert-butyl N-[(1S,2S)-6,7-dimethyl-2-morpholin-4-yl-1,2-dihydronaphthalen-1-yl]carbamate
CID 102588129
tert-butyl N-[(3S)-5-oxo-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamate
CID 59215138
tert-butyl N-[2-[(3,4,5-trifluorophenyl)methylamino]cyclopropyl]carbamate
CID 107238083
tert-butyl N-[2-(3,4-difluorophenyl)cyclopropyl]carbamate
CID 76555314
tert-butyl N-[(1R,2S)-2-(2-phenylethynyl)-1,2-dihydronaphthalen-1-yl]carbamate
CID 134948268
tert-butyl N-[(1R,2S)-2-piperidin-4-yl-1,2-dihydronaphthalen-1-yl]carbamate
CID 102588118
tert-butyl N-[3-(3,5-difluoroanilino)cyclobutyl]carbamate
CID 80559388

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-6,7-difluoro-2-(2,2,3,3,4,4,5,5,5-nonafluoropentylamino)-1,2-dihydronaphthalen-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R)-6,7-difluoro-2-(2,2,3,3,4,4,5,5,5-nonafluoropentylamino)-1,2-dihydronaphthalen-1-yl]carbamate (CID 132508320) is tert-butyl N-[(1R,2R)-6,7-difluoro-2-(2,2,3,3,4,4,5,5,5-nonafluoropentylamino)-1,2-dihydronaphthalen-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R)-6,7-difluoro-2-(2,2,3,3,4,4,5,5,5-nonafluoropentylamino)-1,2-dihydronaphthalen-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R)-6,7-difluoro-2-(2,2,3,3,4,4,5,5,5-nonafluoropentylamino)-1,2-dihydronaphthalen-1-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1c2cc(F)c(F)cc2C=C[C@H]1NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(1R,2R)-6,7-difluoro-2-(2,2,3,3,4,4,5,5,5-nonafluoropentylamino)-1,2-dihydronaphthalen-1-yl]carbamate?
The InChIKey is POJZQKRELRGECA-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H19F11N2O2/c1-16(2,3)35-15(34)33-14-10-7-12(22)11(21)6-9(10)4-5-13(14)32-8-17(23,24)18(25,26)19(27,28)20(29,30)31/h4-7,13-14,32H,8H2,1-3H3,(H,33,34)/t13-,14-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R)-6,7-difluoro-2-(2,2,3,3,4,4,5,5,5-nonafluoropentylamino)-1,2-dihydronaphthalen-1-yl]carbamate?
tert-butyl N-[(1R,2R)-6,7-difluoro-2-(2,2,3,3,4,4,5,5,5-nonafluoropentylamino)-1,2-dihydronaphthalen-1-yl]carbamate has a molecular weight of 528.36 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R)-6,7-difluoro-2-(2,2,3,3,4,4,5,5,5-nonafluoropentylamino)-1,2-dihydronaphthalen-1-yl]carbamate is sourced from PubChem (CID 132508320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).