1-[[(4E)-2,4-difluorohepta-4,6-dien-3-yl]amino]pent-4-en-1-ol

C12H19F2NO — CID 89154053

IUPAC1-[[(4E)-2,4-difluorohepta-4,6-dien-3-yl]amino]pent-4-en-1-ol
SMILESC=C/C=C(/F)C(NC(O)CCC=C)C(C)F
InChIInChI=1S/C12H19F2NO/c1-4-6-8-11(16)15-12(9(3)13)10(14)7-5-2/h4-5,7,9,11-12,15-16H,1-2,6,8H2,3H3/b10-7+
InChIKeyNAQXXRDZQRUKNK-JXMROGBWSA-N
MW231.29 g/mol
LogP2.63
Rot. Bonds8

About 1-[[(4E)-2,4-difluorohepta-4,6-dien-3-yl]amino]pent-4-en-1-ol

1-[[(4E)-2,4-difluorohepta-4,6-dien-3-yl]amino]pent-4-en-1-ol (PubChem CID 89154053) has the molecular formula C12H19F2NO and a molecular weight of 231.29 g/mol. Its IUPAC name is 1-[[(4E)-2,4-difluorohepta-4,6-dien-3-yl]amino]pent-4-en-1-ol.

Molecular Properties

Compound Name1-[[(4E)-2,4-difluorohepta-4,6-dien-3-yl]amino]pent-4-en-1-ol
PubChem CID89154053
Molecular FormulaC12H19F2NO
Molecular Weight231.29 g/mol
Exact Mass231.14
IUPAC Name1-[[(4E)-2,4-difluorohepta-4,6-dien-3-yl]amino]pent-4-en-1-ol
SMILESC=C/C=C(/F)C(NC(O)CCC=C)C(C)F
InChIInChI=1S/C12H19F2NO/c1-4-6-8-11(16)15-12(9(3)13)10(14)7-5-2/h4-5,7,9,11-12,15-16H,1-2,6,8H2,3H3/b10-7+
InChIKeyNAQXXRDZQRUKNK-JXMROGBWSA-N
XLogP2.63
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(4E)-2,4-difluorohepta-4,6-dien-3-yl]amino]pent-4-en-1-ol?
The IUPAC name of 1-[[(4E)-2,4-difluorohepta-4,6-dien-3-yl]amino]pent-4-en-1-ol (CID 89154053) is 1-[[(4E)-2,4-difluorohepta-4,6-dien-3-yl]amino]pent-4-en-1-ol.
What is the SMILES notation for 1-[[(4E)-2,4-difluorohepta-4,6-dien-3-yl]amino]pent-4-en-1-ol?
The canonical SMILES for 1-[[(4E)-2,4-difluorohepta-4,6-dien-3-yl]amino]pent-4-en-1-ol is C=C/C=C(/F)C(NC(O)CCC=C)C(C)F.
What is the InChIKey of 1-[[(4E)-2,4-difluorohepta-4,6-dien-3-yl]amino]pent-4-en-1-ol?
The InChIKey is NAQXXRDZQRUKNK-JXMROGBWSA-N. The full InChI is InChI=1S/C12H19F2NO/c1-4-6-8-11(16)15-12(9(3)13)10(14)7-5-2/h4-5,7,9,11-12,15-16H,1-2,6,8H2,3H3/b10-7+.
What are the key properties of 1-[[(4E)-2,4-difluorohepta-4,6-dien-3-yl]amino]pent-4-en-1-ol?
1-[[(4E)-2,4-difluorohepta-4,6-dien-3-yl]amino]pent-4-en-1-ol has a molecular weight of 231.29 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4E)-2,4-difluorohepta-4,6-dien-3-yl]amino]pent-4-en-1-ol is sourced from PubChem (CID 89154053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).