(2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)butanoic acid

C14H12F17NO2 — CID 15658528

IUPAC(2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)butanoic acid
SMILESCC[C@H](NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C14H12F17NO2/c1-2-5(6(33)34)32-4-3-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h5,32H,2-4H2,1H3,(H,33,34)/t5-/m0/s1
InChIKeyKXQODOCFZNDYIG-YFKPBYRVSA-N
MW549.22 g/mol
LogP5.84
Rot. Bonds12

About (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)butanoic acid

(2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)butanoic acid (PubChem CID 15658528) has the molecular formula C14H12F17NO2 and a molecular weight of 549.22 g/mol. Its IUPAC name is (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)butanoic acid
PubChem CID15658528
Molecular FormulaC14H12F17NO2
Molecular Weight549.22 g/mol
Exact Mass549.06
IUPAC Name(2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)butanoic acid
SMILESCC[C@H](NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C14H12F17NO2/c1-2-5(6(33)34)32-4-3-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h5,32H,2-4H2,1H3,(H,33,34)/t5-/m0/s1
InChIKeyKXQODOCFZNDYIG-YFKPBYRVSA-N
XLogP5.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.22
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)butanoic acid?
The IUPAC name of (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)butanoic acid (CID 15658528) is (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)butanoic acid.
What is the SMILES notation for (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)butanoic acid?
The canonical SMILES for (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)butanoic acid is CC[C@H](NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)butanoic acid?
The InChIKey is KXQODOCFZNDYIG-YFKPBYRVSA-N. The full InChI is InChI=1S/C14H12F17NO2/c1-2-5(6(33)34)32-4-3-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h5,32H,2-4H2,1H3,(H,33,34)/t5-/m0/s1.
What are the key properties of (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)butanoic acid?
(2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)butanoic acid has a molecular weight of 549.22 g/mol, XLogP of 5.84, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)butanoic acid is sourced from PubChem (CID 15658528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).