(3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-9-fluoronona-1,4-dien-3-amine

C22H36FNOSi — CID 134813866

IUPAC(3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-9-fluoronona-1,4-dien-3-amine
SMILESC=C[C@H](NCc1ccccc1)/C(=C/CCCCF)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H36FNOSi/c1-7-20(24-18-19-14-10-8-11-15-19)21(16-12-9-13-17-23)25-26(5,6)22(2,3)4/h7-8,10-11,14-16,20,24H,1,9,12-13,17-18H2,2-6H3/b21-16-/t20-/m0/s1
InChIKeySJJOQYJEBUFMEO-CVVHJZTLSA-N
MW377.62 g/mol
LogP6.38
Rot. Bonds11

About (3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-9-fluoronona-1,4-dien-3-amine

(3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-9-fluoronona-1,4-dien-3-amine (PubChem CID 134813866) has the molecular formula C22H36FNOSi and a molecular weight of 377.62 g/mol. Its IUPAC name is (3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-9-fluoronona-1,4-dien-3-amine.

Molecular Properties

Compound Name(3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-9-fluoronona-1,4-dien-3-amine
PubChem CID134813866
Molecular FormulaC22H36FNOSi
Molecular Weight377.62 g/mol
Exact Mass377.26
IUPAC Name(3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-9-fluoronona-1,4-dien-3-amine
SMILESC=C[C@H](NCc1ccccc1)/C(=C/CCCCF)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H36FNOSi/c1-7-20(24-18-19-14-10-8-11-15-19)21(16-12-9-13-17-23)25-26(5,6)22(2,3)4/h7-8,10-11,14-16,20,24H,1,9,12-13,17-18H2,2-6H3/b21-16-/t20-/m0/s1
InChIKeySJJOQYJEBUFMEO-CVVHJZTLSA-N
XLogP6.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.62
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-9-fluoronona-1,4-dien-3-amine?
The IUPAC name of (3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-9-fluoronona-1,4-dien-3-amine (CID 134813866) is (3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-9-fluoronona-1,4-dien-3-amine.
What is the SMILES notation for (3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-9-fluoronona-1,4-dien-3-amine?
The canonical SMILES for (3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-9-fluoronona-1,4-dien-3-amine is C=C[C@H](NCc1ccccc1)/C(=C/CCCCF)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-9-fluoronona-1,4-dien-3-amine?
The InChIKey is SJJOQYJEBUFMEO-CVVHJZTLSA-N. The full InChI is InChI=1S/C22H36FNOSi/c1-7-20(24-18-19-14-10-8-11-15-19)21(16-12-9-13-17-23)25-26(5,6)22(2,3)4/h7-8,10-11,14-16,20,24H,1,9,12-13,17-18H2,2-6H3/b21-16-/t20-/m0/s1.
What are the key properties of (3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-9-fluoronona-1,4-dien-3-amine?
(3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-9-fluoronona-1,4-dien-3-amine has a molecular weight of 377.62 g/mol, XLogP of 6.38, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-9-fluoronona-1,4-dien-3-amine is sourced from PubChem (CID 134813866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).