(2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(3-methylphenyl)propanamide

C13H8F11NO2 — CID 163155322

IUPAC(2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(3-methylphenyl)propanamide
SMILESCc1cccc(NC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C13H8F11NO2/c1-6-3-2-4-7(5-6)25-8(26)9(14,11(17,18)19)27-13(23,24)10(15,16)12(20,21)22/h2-5H,1H3,(H,25,26)/t9-/m1/s1
InChIKeyOWUPGPIZPYOUIV-SECBINFHSA-N
MW419.19 g/mol
LogP4.97
Rot. Bonds5

About (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(3-methylphenyl)propanamide

(2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(3-methylphenyl)propanamide (PubChem CID 163155322) has the molecular formula C13H8F11NO2 and a molecular weight of 419.19 g/mol. Its IUPAC name is (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(3-methylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(3-methylphenyl)propanamide
PubChem CID163155322
Molecular FormulaC13H8F11NO2
Molecular Weight419.19 g/mol
Exact Mass419.04
IUPAC Name(2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(3-methylphenyl)propanamide
SMILESCc1cccc(NC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C13H8F11NO2/c1-6-3-2-4-7(5-6)25-8(26)9(14,11(17,18)19)27-13(23,24)10(15,16)12(20,21)22/h2-5H,1H3,(H,25,26)/t9-/m1/s1
InChIKeyOWUPGPIZPYOUIV-SECBINFHSA-N
XLogP4.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.19
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2,3,3,3-tetrafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]-N-(3-methylphenyl)propanamide
CID 95239983
2,2,3,3,4,4,4-heptafluoro-N-(3-methylphenyl)butanamide
CID 532100
(2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(3-nitrophenyl)propanamide
CID 95240724
(2R)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(3-nitrophenyl)propanamide
CID 95240722
(2S)-2,3,3,3-tetrafluoro-N-(3-fluorophenyl)-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanamide
CID 98120766
2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-[3-[hydroxy(oxido)amino]phenyl]propanamide
CID 163160634
2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-pyridin-3-ylpropanamide
CID 2780518
ethyl 4-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]benzoate
CID 71672336
2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-quinolin-6-ylpropanamide
CID 4585146
(2R)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-quinolin-6-ylpropanamide
CID 92904974
2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(2,4,6-trichlorophenyl)propanamide
CID 71672259
(2R)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(2-phenylphenyl)propanamide
CID 92904968

Frequently Asked Questions

What is the IUPAC name of (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(3-methylphenyl)propanamide?
The IUPAC name of (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(3-methylphenyl)propanamide (CID 163155322) is (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(3-methylphenyl)propanamide.
What is the SMILES notation for (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(3-methylphenyl)propanamide?
The canonical SMILES for (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(3-methylphenyl)propanamide is Cc1cccc(NC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(3-methylphenyl)propanamide?
The InChIKey is OWUPGPIZPYOUIV-SECBINFHSA-N. The full InChI is InChI=1S/C13H8F11NO2/c1-6-3-2-4-7(5-6)25-8(26)9(14,11(17,18)19)27-13(23,24)10(15,16)12(20,21)22/h2-5H,1H3,(H,25,26)/t9-/m1/s1.
What are the key properties of (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(3-methylphenyl)propanamide?
(2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(3-methylphenyl)propanamide has a molecular weight of 419.19 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(3-methylphenyl)propanamide is sourced from PubChem (CID 163155322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).