(E,2S,3R)-2-amino-1-fluorooctadec-4-en-3-ol

C18H36FNO — CID 87803016

IUPAC(E,2S,3R)-2-amino-1-fluorooctadec-4-en-3-ol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](N)CF
InChIInChI=1S/C18H36FNO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(20)16-19/h14-15,17-18,21H,2-13,16,20H2,1H3/b15-14+/t17-,18-/m1/s1
InChIKeyHQXBWUOEWTUFST-NVGHFZOBSA-N
MW301.49 g/mol
LogP4.90
Rot. Bonds15

About (E,2S,3R)-2-amino-1-fluorooctadec-4-en-3-ol

(E,2S,3R)-2-amino-1-fluorooctadec-4-en-3-ol (PubChem CID 87803016) has the molecular formula C18H36FNO and a molecular weight of 301.49 g/mol. Its IUPAC name is (E,2S,3R)-2-amino-1-fluorooctadec-4-en-3-ol.

Molecular Properties

Compound Name(E,2S,3R)-2-amino-1-fluorooctadec-4-en-3-ol
PubChem CID87803016
Molecular FormulaC18H36FNO
Molecular Weight301.49 g/mol
Exact Mass301.28
IUPAC Name(E,2S,3R)-2-amino-1-fluorooctadec-4-en-3-ol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](N)CF
InChIInChI=1S/C18H36FNO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(20)16-19/h14-15,17-18,21H,2-13,16,20H2,1H3/b15-14+/t17-,18-/m1/s1
InChIKeyHQXBWUOEWTUFST-NVGHFZOBSA-N
XLogP4.90
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.49
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-aminopentadec-4-ene-1,3-diol
CID 171149174
(E,2S,3R)-2-aminopentadec-4-ene-1,3-diol
CID 91886102
(E)-2-aminoheptadec-4-ene-1,3-diol
CID 14767873
(E,2S)-2-aminopentadec-4-ene-1,3-diol
CID 91746220
2-amino-1-methoxyoctadec-4-en-3-ol
CID 54490244
(E,2R,3R)-1,2-diaminooctadec-4-ene-1,3-diol
CID 140541829
(E,2R,3R)-2-amino-3-hydroxyoctadec-4-enal
CID 139024678
(4E,14Z)-2-aminooctadeca-4,14-diene-1,3-diol
CID 6449795
(2S,3R,4E,14Z)-2-aminooctadeca-4,14-diene-1,3-diol
CID 42608343
undec-3-en-2-ol
CID 174515693
[(E,2S,3S)-2-amino-3-hydroxypentadec-4-enyl] dihydrogen phosphate
CID 10149938
[(E)-2-amino-3-hydroxyoctadec-4-enyl] 2-hydroxyacetate
CID 22406525

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R)-2-amino-1-fluorooctadec-4-en-3-ol?
The IUPAC name of (E,2S,3R)-2-amino-1-fluorooctadec-4-en-3-ol (CID 87803016) is (E,2S,3R)-2-amino-1-fluorooctadec-4-en-3-ol.
What is the SMILES notation for (E,2S,3R)-2-amino-1-fluorooctadec-4-en-3-ol?
The canonical SMILES for (E,2S,3R)-2-amino-1-fluorooctadec-4-en-3-ol is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](N)CF.
What is the InChIKey of (E,2S,3R)-2-amino-1-fluorooctadec-4-en-3-ol?
The InChIKey is HQXBWUOEWTUFST-NVGHFZOBSA-N. The full InChI is InChI=1S/C18H36FNO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(20)16-19/h14-15,17-18,21H,2-13,16,20H2,1H3/b15-14+/t17-,18-/m1/s1.
What are the key properties of (E,2S,3R)-2-amino-1-fluorooctadec-4-en-3-ol?
(E,2S,3R)-2-amino-1-fluorooctadec-4-en-3-ol has a molecular weight of 301.49 g/mol, XLogP of 4.90, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-2-amino-1-fluorooctadec-4-en-3-ol is sourced from PubChem (CID 87803016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).