(2S)-1-(11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptadecafluorooctadecoxy)propan-2-amine

C21H28F17NO — CID 10651666

IUPAC(2S)-1-(11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptadecafluorooctadecoxy)propan-2-amine
SMILESC[C@H](N)COCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H28F17NO/c1-13(39)12-40-11-9-7-5-3-2-4-6-8-10-14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h13H,2-12,39H2,1H3/t13-/m0/s1
InChIKeyYDKHUIFKWCWBLH-ZDUSSCGKSA-N
MW633.43 g/mol
LogP8.87
Rot. Bonds19

About (2S)-1-(11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptadecafluorooctadecoxy)propan-2-amine

(2S)-1-(11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptadecafluorooctadecoxy)propan-2-amine (PubChem CID 10651666) has the molecular formula C21H28F17NO and a molecular weight of 633.43 g/mol. Its IUPAC name is (2S)-1-(11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptadecafluorooctadecoxy)propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptadecafluorooctadecoxy)propan-2-amine
PubChem CID10651666
Molecular FormulaC21H28F17NO
Molecular Weight633.43 g/mol
Exact Mass633.19
IUPAC Name(2S)-1-(11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptadecafluorooctadecoxy)propan-2-amine
SMILESC[C@H](N)COCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H28F17NO/c1-13(39)12-40-11-9-7-5-3-2-4-6-8-10-14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h13H,2-12,39H2,1H3/t13-/m0/s1
InChIKeyYDKHUIFKWCWBLH-ZDUSSCGKSA-N
XLogP8.87
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.43
LogP ≤ 58.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptadecafluorooctadecoxy)propan-2-amine?
The IUPAC name of (2S)-1-(11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptadecafluorooctadecoxy)propan-2-amine (CID 10651666) is (2S)-1-(11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptadecafluorooctadecoxy)propan-2-amine.
What is the SMILES notation for (2S)-1-(11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptadecafluorooctadecoxy)propan-2-amine?
The canonical SMILES for (2S)-1-(11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptadecafluorooctadecoxy)propan-2-amine is C[C@H](N)COCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (2S)-1-(11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptadecafluorooctadecoxy)propan-2-amine?
The InChIKey is YDKHUIFKWCWBLH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H28F17NO/c1-13(39)12-40-11-9-7-5-3-2-4-6-8-10-14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h13H,2-12,39H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-1-(11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptadecafluorooctadecoxy)propan-2-amine?
(2S)-1-(11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptadecafluorooctadecoxy)propan-2-amine has a molecular weight of 633.43 g/mol, XLogP of 8.87, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptadecafluorooctadecoxy)propan-2-amine is sourced from PubChem (CID 10651666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).