(E,2R,3S,6S,8R)-2,3-difluoro-6,8-dimethyl-9-propoxynon-4-en-1-amine

C14H27F2NO — CID 163983074

IUPAC(E,2R,3S,6S,8R)-2,3-difluoro-6,8-dimethyl-9-propoxynon-4-en-1-amine
SMILESCCCOC[C@H](C)C[C@H](C)/C=C/[C@H](F)[C@H](F)CN
InChIInChI=1S/C14H27F2NO/c1-4-7-18-10-12(3)8-11(2)5-6-13(15)14(16)9-17/h5-6,11-14H,4,7-10,17H2,1-3H3/b6-5+/t11-,12-,13+,14-/m1/s1
InChIKeyTTXPBCDNGFVGEO-TYGOHYGSSA-N
MW263.37 g/mol
LogP3.27
Rot. Bonds10

About (E,2R,3S,6S,8R)-2,3-difluoro-6,8-dimethyl-9-propoxynon-4-en-1-amine

(E,2R,3S,6S,8R)-2,3-difluoro-6,8-dimethyl-9-propoxynon-4-en-1-amine (PubChem CID 163983074) has the molecular formula C14H27F2NO and a molecular weight of 263.37 g/mol. Its IUPAC name is (E,2R,3S,6S,8R)-2,3-difluoro-6,8-dimethyl-9-propoxynon-4-en-1-amine.

Molecular Properties

Compound Name(E,2R,3S,6S,8R)-2,3-difluoro-6,8-dimethyl-9-propoxynon-4-en-1-amine
PubChem CID163983074
Molecular FormulaC14H27F2NO
Molecular Weight263.37 g/mol
Exact Mass263.21
IUPAC Name(E,2R,3S,6S,8R)-2,3-difluoro-6,8-dimethyl-9-propoxynon-4-en-1-amine
SMILESCCCOC[C@H](C)C[C@H](C)/C=C/[C@H](F)[C@H](F)CN
InChIInChI=1S/C14H27F2NO/c1-4-7-18-10-12(3)8-11(2)5-6-13(15)14(16)9-17/h5-6,11-14H,4,7-10,17H2,1-3H3/b6-5+/t11-,12-,13+,14-/m1/s1
InChIKeyTTXPBCDNGFVGEO-TYGOHYGSSA-N
XLogP3.27
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E,2R,3S,6S,8R)-2,3-difluoro-6,8-dimethyl-9-propoxynon-4-en-1-amine with MolForge

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Related Compounds

4-Fluoro-4-(methoxymethyl)-6-methylhept-5-en-1-amine
CID 103392510
4-[(6-Methylcyclohex-3-en-1-yl)methoxy]butan-1-amine
CID 62455921

Frequently Asked Questions

What is the IUPAC name of (E,2R,3S,6S,8R)-2,3-difluoro-6,8-dimethyl-9-propoxynon-4-en-1-amine?
The IUPAC name of (E,2R,3S,6S,8R)-2,3-difluoro-6,8-dimethyl-9-propoxynon-4-en-1-amine (CID 163983074) is (E,2R,3S,6S,8R)-2,3-difluoro-6,8-dimethyl-9-propoxynon-4-en-1-amine.
What is the SMILES notation for (E,2R,3S,6S,8R)-2,3-difluoro-6,8-dimethyl-9-propoxynon-4-en-1-amine?
The canonical SMILES for (E,2R,3S,6S,8R)-2,3-difluoro-6,8-dimethyl-9-propoxynon-4-en-1-amine is CCCOC[C@H](C)C[C@H](C)/C=C/[C@H](F)[C@H](F)CN.
What is the InChIKey of (E,2R,3S,6S,8R)-2,3-difluoro-6,8-dimethyl-9-propoxynon-4-en-1-amine?
The InChIKey is TTXPBCDNGFVGEO-TYGOHYGSSA-N. The full InChI is InChI=1S/C14H27F2NO/c1-4-7-18-10-12(3)8-11(2)5-6-13(15)14(16)9-17/h5-6,11-14H,4,7-10,17H2,1-3H3/b6-5+/t11-,12-,13+,14-/m1/s1.
What are the key properties of (E,2R,3S,6S,8R)-2,3-difluoro-6,8-dimethyl-9-propoxynon-4-en-1-amine?
(E,2R,3S,6S,8R)-2,3-difluoro-6,8-dimethyl-9-propoxynon-4-en-1-amine has a molecular weight of 263.37 g/mol, XLogP of 3.27, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3S,6S,8R)-2,3-difluoro-6,8-dimethyl-9-propoxynon-4-en-1-amine is sourced from PubChem (CID 163983074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).