(E)-4-[[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]amino]but-3-en-2-ol

C11H18FNO — CID 129144400

IUPAC(E)-4-[[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]amino]but-3-en-2-ol
SMILESCC/C(=C\C=C(/C)F)N/C=C/C(C)O
InChIInChI=1S/C11H18FNO/c1-4-11(6-5-9(2)12)13-8-7-10(3)14/h5-8,10,13-14H,4H2,1-3H3/b8-7+,9-5+,11-6+
InChIKeyWHBCMDSANVUOGY-RNWTZGCESA-N
MW199.27 g/mol
LogP2.64
Rot. Bonds5

About (E)-4-[[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]amino]but-3-en-2-ol

(E)-4-[[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]amino]but-3-en-2-ol (PubChem CID 129144400) has the molecular formula C11H18FNO and a molecular weight of 199.27 g/mol. Its IUPAC name is (E)-4-[[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]amino]but-3-en-2-ol.

Molecular Properties

Compound Name(E)-4-[[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]amino]but-3-en-2-ol
PubChem CID129144400
Molecular FormulaC11H18FNO
Molecular Weight199.27 g/mol
Exact Mass199.14
IUPAC Name(E)-4-[[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]amino]but-3-en-2-ol
SMILESCC/C(=C\C=C(/C)F)N/C=C/C(C)O
InChIInChI=1S/C11H18FNO/c1-4-11(6-5-9(2)12)13-8-7-10(3)14/h5-8,10,13-14H,4H2,1-3H3/b8-7+,9-5+,11-6+
InChIKeyWHBCMDSANVUOGY-RNWTZGCESA-N
XLogP2.64
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]amino]but-3-en-2-ol?
The IUPAC name of (E)-4-[[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]amino]but-3-en-2-ol (CID 129144400) is (E)-4-[[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]amino]but-3-en-2-ol.
What is the SMILES notation for (E)-4-[[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]amino]but-3-en-2-ol?
The canonical SMILES for (E)-4-[[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]amino]but-3-en-2-ol is CC/C(=C\C=C(/C)F)N/C=C/C(C)O.
What is the InChIKey of (E)-4-[[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]amino]but-3-en-2-ol?
The InChIKey is WHBCMDSANVUOGY-RNWTZGCESA-N. The full InChI is InChI=1S/C11H18FNO/c1-4-11(6-5-9(2)12)13-8-7-10(3)14/h5-8,10,13-14H,4H2,1-3H3/b8-7+,9-5+,11-6+.
What are the key properties of (E)-4-[[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]amino]but-3-en-2-ol?
(E)-4-[[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]amino]but-3-en-2-ol has a molecular weight of 199.27 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]amino]but-3-en-2-ol is sourced from PubChem (CID 129144400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).