1-(butan-2-ylamino)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecan-2-ol

C15H14F19NO — CID 138396357

IUPAC1-(butan-2-ylamino)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecan-2-ol
SMILESCCC(C)NCC(O)C(F)(F)C(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/C15H14F19NO/c1-3-5(2)35-4-6(36)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)34/h5-6,35-36H,3-4H2,1-2H3
InChIKeyPBRMQLWBNAZWRE-UHFFFAOYSA-N
MW585.25 g/mol
LogP6.38
Rot. Bonds12

About 1-(butan-2-ylamino)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecan-2-ol

1-(butan-2-ylamino)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecan-2-ol (PubChem CID 138396357) has the molecular formula C15H14F19NO and a molecular weight of 585.25 g/mol. Its IUPAC name is 1-(butan-2-ylamino)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecan-2-ol.

Molecular Properties

Compound Name1-(butan-2-ylamino)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecan-2-ol
PubChem CID138396357
Molecular FormulaC15H14F19NO
Molecular Weight585.25 g/mol
Exact Mass585.08
IUPAC Name1-(butan-2-ylamino)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecan-2-ol
SMILESCCC(C)NCC(O)C(F)(F)C(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/C15H14F19NO/c1-3-5(2)35-4-6(36)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)34/h5-6,35-36H,3-4H2,1-2H3
InChIKeyPBRMQLWBNAZWRE-UHFFFAOYSA-N
XLogP6.38
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.25
LogP ≤ 56.38
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 1-(butan-2-ylamino)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecan-2-ol?
The IUPAC name of 1-(butan-2-ylamino)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecan-2-ol (CID 138396357) is 1-(butan-2-ylamino)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecan-2-ol.
What is the SMILES notation for 1-(butan-2-ylamino)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecan-2-ol?
The canonical SMILES for 1-(butan-2-ylamino)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecan-2-ol is CCC(C)NCC(O)C(F)(F)C(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 1-(butan-2-ylamino)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecan-2-ol?
The InChIKey is PBRMQLWBNAZWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F19NO/c1-3-5(2)35-4-6(36)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)34/h5-6,35-36H,3-4H2,1-2H3.
What are the key properties of 1-(butan-2-ylamino)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecan-2-ol?
1-(butan-2-ylamino)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecan-2-ol has a molecular weight of 585.25 g/mol, XLogP of 6.38, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butan-2-ylamino)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecan-2-ol is sourced from PubChem (CID 138396357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).