(3E)-5-amino-3-fluoro-2,2,6-trimethylhepta-3,6-dien-1-ol

C10H18FNO — CID 139455860

IUPAC(3E)-5-amino-3-fluoro-2,2,6-trimethylhepta-3,6-dien-1-ol
SMILESC=C(C)C(N)/C=C(/F)C(C)(C)CO
InChIInChI=1S/C10H18FNO/c1-7(2)8(12)5-9(11)10(3,4)6-13/h5,8,13H,1,6,12H2,2-4H3/b9-5+
InChIKeyBNAJNJAGUNRUDO-WEVVVXLNSA-N
MW187.26 g/mol
LogP1.76
Rot. Bonds4

About (3E)-5-amino-3-fluoro-2,2,6-trimethylhepta-3,6-dien-1-ol

(3E)-5-amino-3-fluoro-2,2,6-trimethylhepta-3,6-dien-1-ol (PubChem CID 139455860) has the molecular formula C10H18FNO and a molecular weight of 187.26 g/mol. Its IUPAC name is (3E)-5-amino-3-fluoro-2,2,6-trimethylhepta-3,6-dien-1-ol.

Molecular Properties

Compound Name(3E)-5-amino-3-fluoro-2,2,6-trimethylhepta-3,6-dien-1-ol
PubChem CID139455860
Molecular FormulaC10H18FNO
Molecular Weight187.26 g/mol
Exact Mass187.14
IUPAC Name(3E)-5-amino-3-fluoro-2,2,6-trimethylhepta-3,6-dien-1-ol
SMILESC=C(C)C(N)/C=C(/F)C(C)(C)CO
InChIInChI=1S/C10H18FNO/c1-7(2)8(12)5-9(11)10(3,4)6-13/h5,8,13H,1,6,12H2,2-4H3/b9-5+
InChIKeyBNAJNJAGUNRUDO-WEVVVXLNSA-N
XLogP1.76
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-amino-3-fluoro-2,2,6-trimethylhepta-3,6-dien-1-ol?
The IUPAC name of (3E)-5-amino-3-fluoro-2,2,6-trimethylhepta-3,6-dien-1-ol (CID 139455860) is (3E)-5-amino-3-fluoro-2,2,6-trimethylhepta-3,6-dien-1-ol.
What is the SMILES notation for (3E)-5-amino-3-fluoro-2,2,6-trimethylhepta-3,6-dien-1-ol?
The canonical SMILES for (3E)-5-amino-3-fluoro-2,2,6-trimethylhepta-3,6-dien-1-ol is C=C(C)C(N)/C=C(/F)C(C)(C)CO.
What is the InChIKey of (3E)-5-amino-3-fluoro-2,2,6-trimethylhepta-3,6-dien-1-ol?
The InChIKey is BNAJNJAGUNRUDO-WEVVVXLNSA-N. The full InChI is InChI=1S/C10H18FNO/c1-7(2)8(12)5-9(11)10(3,4)6-13/h5,8,13H,1,6,12H2,2-4H3/b9-5+.
What are the key properties of (3E)-5-amino-3-fluoro-2,2,6-trimethylhepta-3,6-dien-1-ol?
(3E)-5-amino-3-fluoro-2,2,6-trimethylhepta-3,6-dien-1-ol has a molecular weight of 187.26 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-amino-3-fluoro-2,2,6-trimethylhepta-3,6-dien-1-ol is sourced from PubChem (CID 139455860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).