1-amino-2,5-bis(trifluoromethyl)nonane-1,3,6-triol

C11H19F6NO3 — CID 141091266

IUPAC1-amino-2,5-bis(trifluoromethyl)nonane-1,3,6-triol
SMILESCCCC(O)C(CC(O)C(C(N)O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H19F6NO3/c1-2-3-6(19)5(10(12,13)14)4-7(20)8(9(18)21)11(15,16)17/h5-9,19-21H,2-4,18H2,1H3
InChIKeyPKQKIGQEYDMKFS-UHFFFAOYSA-N
MW327.27 g/mol
LogP1.53
Rot. Bonds7

About 1-amino-2,5-bis(trifluoromethyl)nonane-1,3,6-triol

1-amino-2,5-bis(trifluoromethyl)nonane-1,3,6-triol (PubChem CID 141091266) has the molecular formula C11H19F6NO3 and a molecular weight of 327.27 g/mol. Its IUPAC name is 1-amino-2,5-bis(trifluoromethyl)nonane-1,3,6-triol.

Molecular Properties

Compound Name1-amino-2,5-bis(trifluoromethyl)nonane-1,3,6-triol
PubChem CID141091266
Molecular FormulaC11H19F6NO3
Molecular Weight327.27 g/mol
Exact Mass327.13
IUPAC Name1-amino-2,5-bis(trifluoromethyl)nonane-1,3,6-triol
SMILESCCCC(O)C(CC(O)C(C(N)O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H19F6NO3/c1-2-3-6(19)5(10(12,13)14)4-7(20)8(9(18)21)11(15,16)17/h5-9,19-21H,2-4,18H2,1H3
InChIKeyPKQKIGQEYDMKFS-UHFFFAOYSA-N
XLogP1.53
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2,5-bis(trifluoromethyl)nonane-1,3,6-triol?
The IUPAC name of 1-amino-2,5-bis(trifluoromethyl)nonane-1,3,6-triol (CID 141091266) is 1-amino-2,5-bis(trifluoromethyl)nonane-1,3,6-triol.
What is the SMILES notation for 1-amino-2,5-bis(trifluoromethyl)nonane-1,3,6-triol?
The canonical SMILES for 1-amino-2,5-bis(trifluoromethyl)nonane-1,3,6-triol is CCCC(O)C(CC(O)C(C(N)O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-amino-2,5-bis(trifluoromethyl)nonane-1,3,6-triol?
The InChIKey is PKQKIGQEYDMKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F6NO3/c1-2-3-6(19)5(10(12,13)14)4-7(20)8(9(18)21)11(15,16)17/h5-9,19-21H,2-4,18H2,1H3.
What are the key properties of 1-amino-2,5-bis(trifluoromethyl)nonane-1,3,6-triol?
1-amino-2,5-bis(trifluoromethyl)nonane-1,3,6-triol has a molecular weight of 327.27 g/mol, XLogP of 1.53, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2,5-bis(trifluoromethyl)nonane-1,3,6-triol is sourced from PubChem (CID 141091266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).