2,2,3,3-tetrafluoropropyl 5-(naphthalen-1-ylamino)-5-oxopentanoate

C18H17F4NO3 — CID 2252083

IUPAC2,2,3,3-tetrafluoropropyl 5-(naphthalen-1-ylamino)-5-oxopentanoate
SMILESO=C(CCCC(=O)OCC(F)(F)C(F)F)Nc1cccc2ccccc12
InChIInChI=1S/C18H17F4NO3/c19-17(20)18(21,22)11-26-16(25)10-4-9-15(24)23-14-8-3-6-12-5-1-2-7-13(12)14/h1-3,5-8,17H,4,9-11H2,(H,23,24)
InChIKeyBQANPMUTMJOPQT-UHFFFAOYSA-N
MW371.33 g/mol
LogP4.39
Rot. Bonds8

About 2,2,3,3-tetrafluoropropyl 5-(naphthalen-1-ylamino)-5-oxopentanoate

2,2,3,3-tetrafluoropropyl 5-(naphthalen-1-ylamino)-5-oxopentanoate (PubChem CID 2252083) has the molecular formula C18H17F4NO3 and a molecular weight of 371.33 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl 5-(naphthalen-1-ylamino)-5-oxopentanoate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl 5-(naphthalen-1-ylamino)-5-oxopentanoate
PubChem CID2252083
Molecular FormulaC18H17F4NO3
Molecular Weight371.33 g/mol
Exact Mass371.11
IUPAC Name2,2,3,3-tetrafluoropropyl 5-(naphthalen-1-ylamino)-5-oxopentanoate
SMILESO=C(CCCC(=O)OCC(F)(F)C(F)F)Nc1cccc2ccccc12
InChIInChI=1S/C18H17F4NO3/c19-17(20)18(21,22)11-26-16(25)10-4-9-15(24)23-14-8-3-6-12-5-1-2-7-13(12)14/h1-3,5-8,17H,4,9-11H2,(H,23,24)
InChIKeyBQANPMUTMJOPQT-UHFFFAOYSA-N
XLogP4.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.33
LogP ≤ 54.39
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

N-Gamma-(1-naphthyl)-DL-glutamine
CID 294575
2,3,3-Trichloro-2-propen-1-yl 5-(1-naphthylamino)-5-oxopentanoate
CID 2304658
Allyl 4-(1-naphthylamino)-4-oxobutanoate
CID 2054601
2-(Perfluorodecyl)ethyl N-1-naphthalenylcarbamate
CID 3698191
5-(1-Naphthylamino)-5-oxopentanoic acid
CID 766453
N-1-Naphthalenyl-L-glutamine
CID 2724379
Butanamide, N-(1-naphthyl)-2,2,3,3,4,4,4-heptafluoro-
CID 532107
ethyl (3R)-4,4,4-trifluoro-3-(naphthalen-1-ylamino)butanoate
CID 146167906
2,2,3,3-Tetrafluoropropyl 5-(4-methylanilino)-5-oxopentanoate
CID 2166828
2,2,3,3,3-pentafluoro-N-naphthalen-1-ylpropanamide
CID 575639
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl 1-naphthylcarbamate
CID 3698193
Pentanedioic acid, monoamide, N-(2-benzylphenyl)-, methyl ester
CID 602805

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoropropyl 5-(naphthalen-1-ylamino)-5-oxopentanoate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl 5-(naphthalen-1-ylamino)-5-oxopentanoate (CID 2252083) is 2,2,3,3-tetrafluoropropyl 5-(naphthalen-1-ylamino)-5-oxopentanoate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl 5-(naphthalen-1-ylamino)-5-oxopentanoate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl 5-(naphthalen-1-ylamino)-5-oxopentanoate is O=C(CCCC(=O)OCC(F)(F)C(F)F)Nc1cccc2ccccc12.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl 5-(naphthalen-1-ylamino)-5-oxopentanoate?
The InChIKey is BQANPMUTMJOPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4NO3/c19-17(20)18(21,22)11-26-16(25)10-4-9-15(24)23-14-8-3-6-12-5-1-2-7-13(12)14/h1-3,5-8,17H,4,9-11H2,(H,23,24).
What are the key properties of 2,2,3,3-tetrafluoropropyl 5-(naphthalen-1-ylamino)-5-oxopentanoate?
2,2,3,3-tetrafluoropropyl 5-(naphthalen-1-ylamino)-5-oxopentanoate has a molecular weight of 371.33 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoropropyl 5-(naphthalen-1-ylamino)-5-oxopentanoate is sourced from PubChem (CID 2252083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).