(2E,4E)-6-amino-5-(2-fluoropropan-2-yl)hepta-2,4,6-trien-2-ol

C10H16FNO — CID 166648367

IUPAC(2E,4E)-6-amino-5-(2-fluoropropan-2-yl)hepta-2,4,6-trien-2-ol
SMILESC=C(N)/C(=C\C=C(/C)O)C(C)(C)F
InChIInChI=1S/C10H16FNO/c1-7(13)5-6-9(8(2)12)10(3,4)11/h5-6,13H,2,12H2,1,3-4H3/b7-5+,9-6+
InChIKeyCJGHBLZVMPJWQY-PDTNFJSOSA-N
MW185.24 g/mol
LogP2.60
Rot. Bonds3

About (2E,4E)-6-amino-5-(2-fluoropropan-2-yl)hepta-2,4,6-trien-2-ol

(2E,4E)-6-amino-5-(2-fluoropropan-2-yl)hepta-2,4,6-trien-2-ol (PubChem CID 166648367) has the molecular formula C10H16FNO and a molecular weight of 185.24 g/mol. Its IUPAC name is (2E,4E)-6-amino-5-(2-fluoropropan-2-yl)hepta-2,4,6-trien-2-ol.

Molecular Properties

Compound Name(2E,4E)-6-amino-5-(2-fluoropropan-2-yl)hepta-2,4,6-trien-2-ol
PubChem CID166648367
Molecular FormulaC10H16FNO
Molecular Weight185.24 g/mol
Exact Mass185.12
IUPAC Name(2E,4E)-6-amino-5-(2-fluoropropan-2-yl)hepta-2,4,6-trien-2-ol
SMILESC=C(N)/C(=C\C=C(/C)O)C(C)(C)F
InChIInChI=1S/C10H16FNO/c1-7(13)5-6-9(8(2)12)10(3,4)11/h5-6,13H,2,12H2,1,3-4H3/b7-5+,9-6+
InChIKeyCJGHBLZVMPJWQY-PDTNFJSOSA-N
XLogP2.60
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.24
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-6-amino-5-(2-fluoropropan-2-yl)hepta-2,4,6-trien-2-ol?
The IUPAC name of (2E,4E)-6-amino-5-(2-fluoropropan-2-yl)hepta-2,4,6-trien-2-ol (CID 166648367) is (2E,4E)-6-amino-5-(2-fluoropropan-2-yl)hepta-2,4,6-trien-2-ol.
What is the SMILES notation for (2E,4E)-6-amino-5-(2-fluoropropan-2-yl)hepta-2,4,6-trien-2-ol?
The canonical SMILES for (2E,4E)-6-amino-5-(2-fluoropropan-2-yl)hepta-2,4,6-trien-2-ol is C=C(N)/C(=C\C=C(/C)O)C(C)(C)F.
What is the InChIKey of (2E,4E)-6-amino-5-(2-fluoropropan-2-yl)hepta-2,4,6-trien-2-ol?
The InChIKey is CJGHBLZVMPJWQY-PDTNFJSOSA-N. The full InChI is InChI=1S/C10H16FNO/c1-7(13)5-6-9(8(2)12)10(3,4)11/h5-6,13H,2,12H2,1,3-4H3/b7-5+,9-6+.
What are the key properties of (2E,4E)-6-amino-5-(2-fluoropropan-2-yl)hepta-2,4,6-trien-2-ol?
(2E,4E)-6-amino-5-(2-fluoropropan-2-yl)hepta-2,4,6-trien-2-ol has a molecular weight of 185.24 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-6-amino-5-(2-fluoropropan-2-yl)hepta-2,4,6-trien-2-ol is sourced from PubChem (CID 166648367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).