(5E)-6-fluoro-4-propan-2-yloxyhexa-1,5-dien-3-amine

C9H16FNO — CID 145312513

IUPAC(5E)-6-fluoro-4-propan-2-yloxyhexa-1,5-dien-3-amine
SMILESC=CC(N)C(/C=C/F)OC(C)C
InChIInChI=1S/C9H16FNO/c1-4-8(11)9(5-6-10)12-7(2)3/h4-9H,1,11H2,2-3H3/b6-5+
InChIKeyQDHCTJBEOLWVCY-AATRIKPKSA-N
MW173.23 g/mol
LogP1.78
Rot. Bonds5

About (5E)-6-fluoro-4-propan-2-yloxyhexa-1,5-dien-3-amine

(5E)-6-fluoro-4-propan-2-yloxyhexa-1,5-dien-3-amine (PubChem CID 145312513) has the molecular formula C9H16FNO and a molecular weight of 173.23 g/mol. Its IUPAC name is (5E)-6-fluoro-4-propan-2-yloxyhexa-1,5-dien-3-amine.

Molecular Properties

Compound Name(5E)-6-fluoro-4-propan-2-yloxyhexa-1,5-dien-3-amine
PubChem CID145312513
Molecular FormulaC9H16FNO
Molecular Weight173.23 g/mol
Exact Mass173.12
IUPAC Name(5E)-6-fluoro-4-propan-2-yloxyhexa-1,5-dien-3-amine
SMILESC=CC(N)C(/C=C/F)OC(C)C
InChIInChI=1S/C9H16FNO/c1-4-8(11)9(5-6-10)12-7(2)3/h4-9H,1,11H2,2-3H3/b6-5+
InChIKeyQDHCTJBEOLWVCY-AATRIKPKSA-N
XLogP1.78
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.23
LogP ≤ 51.78
H-Bond Donors ≤ 51
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 (5E)-6-fluoro-4-propan-2-yloxyhexa-1,5-dien-3-amine?
The IUPAC name of (5E)-6-fluoro-4-propan-2-yloxyhexa-1,5-dien-3-amine (CID 145312513) is (5E)-6-fluoro-4-propan-2-yloxyhexa-1,5-dien-3-amine.
What is the SMILES notation for (5E)-6-fluoro-4-propan-2-yloxyhexa-1,5-dien-3-amine?
The canonical SMILES for (5E)-6-fluoro-4-propan-2-yloxyhexa-1,5-dien-3-amine is C=CC(N)C(/C=C/F)OC(C)C.
What is the InChIKey of (5E)-6-fluoro-4-propan-2-yloxyhexa-1,5-dien-3-amine?
The InChIKey is QDHCTJBEOLWVCY-AATRIKPKSA-N. The full InChI is InChI=1S/C9H16FNO/c1-4-8(11)9(5-6-10)12-7(2)3/h4-9H,1,11H2,2-3H3/b6-5+.
What are the key properties of (5E)-6-fluoro-4-propan-2-yloxyhexa-1,5-dien-3-amine?
(5E)-6-fluoro-4-propan-2-yloxyhexa-1,5-dien-3-amine has a molecular weight of 173.23 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-6-fluoro-4-propan-2-yloxyhexa-1,5-dien-3-amine is sourced from PubChem (CID 145312513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).